Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, sulfate (2:1)
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, sulfate (2:1) · CAS 6835-16-1
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, sulfate (2:1)
- CAS
- 6835-16-1
- CID
- 11479437
- IUPAC 名称
- bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate);sulfuric acid
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, sulfate (2:1)
- CAS
- 6835-16-1
- CID
- 11479437
- IUPAC 名称
- bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate);sulfuric acid
分子属性
- 分子式
- C34H48N2O10S
- 分子量
- 676.8 g/mol
- 精确质量
- 676.30296691 Da
- 单同位素质量
- 676.30296691 Da
- XLogP
- 暂无
- 极性表面积
- 183 Ų
- 氢键供体
- 4
- 氢键受体
- 12
- 可旋转键
- 10
- 重原子数
- 47
- 净电荷
- 0
- 结构复杂度
- 434
结构标识
- InChIKey
- HOBWAPHTEJGALG-LFQBMQRVSA-N
- SMILES
- CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3.OS(=O)(=O)O
- InChI
- InChI=1S/2C17H23NO3.H2O4S/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t2*13-,14+,15?,16-;/m11./s1