(3S,4S)-1-{[2-(benzyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 455801
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(OCc2ccccc2)cccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccccc1OCc1ccccc1)C
• InChI: InChI=1S/C20H26N2O2/c1-21(2)18-13-22(14-19(18)23)12-17-10-6-7-11-20(17)24-15-16-8-4-3-5-9-16/h3-11,18-19,23H,12-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: KIOBUYIKPAMIKT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(benzyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(benzyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(benzyloxy)benzyl]-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47811672
• LogD (pH = 7.4): 1.1597687
• Log P: 2.757996
• 摩尔折射率: 97.3593 cm^3
• 极化性: 38.290504 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.37
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6