N-[(8a,9S)-6'-Methoxycinchonan-9-yl]-N'-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-isopropyl-1-phenanthrenyl]methyl]thiourea
N-[(8a,9S)-6'-Methoxycinchonan-9-yl]-N'-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-isopropyl-1-phenanthrenyl]methyl]thiourea · CAS 1311961-50-8
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- N-[(8a,9S)-6'-Methoxycinchonan-9-yl]-N'-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-isopropyl-1-phenanthrenyl]methyl]thiourea
- CAS
- 1311961-50-8
- CID
- 54753277
- IUPAC 名称
- 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- N-[(8a,9S)-6'-Methoxycinchonan-9-yl]-N'-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-isopropyl-1-phenanthrenyl]methyl]thiourea
- CAS
- 1311961-50-8
- CID
- 54753277
- IUPAC 名称
- 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
分子属性
- 分子式
- C41H54N4OS
- 分子量
- 651 g/mol
- 精确质量
- 650.40183353 Da
- 单同位素质量
- 650.40183353 Da
- XLogP
- 9.4
- 极性表面积
- 81.5 Ų
- 氢键供体
- 2
- 氢键受体
- 4
- 可旋转键
- 8
- 重原子数
- 47
- 净电荷
- 0
- 结构复杂度
- 1120
结构标识
- InChIKey
- CBYOYRDTFFPIRX-ISPLZKDSSA-N
- SMILES
- CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNC(=S)N[C@H]([C@@H]4C[C@@H]5CCN4C[C@@H]5C=C)C6=C7C=C(C=CC7=NC=C6)OC)C
- InChI
- InChI=1S/C41H54N4OS/c1-7-27-24-45-20-16-29(27)22-36(45)38(32-15-19-42-35-13-11-31(46-6)23-33(32)35)44-39(47)43-25-40(4)17-8-18-41(5)34-12-9-28(26(2)3)21-30(34)10-14-37(40)41/h7,9,11-13,15,19,21,23,26-27,29,36-38H,1,8,10,14,16-18,20,22,24-25H2,2-6H3,(H2,43,44,47)/t27-,29-,36-,37-,38-,40-,41+/m0/s1