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

• ChemBase编号: 828826
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(OCCc2ccccc2)cccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccccc1OCCc1ccccc1)C
• InChI: InChI=1S/C21H28N2O2/c1-22(2)19-15-23(16-20(19)24)14-18-10-6-7-11-21(18)25-13-12-17-8-4-3-5-9-17/h3-11,19-20,24H,12-16H2,1-2H3/t19-,20-/m0/s1
• InChIKey: UUIDFHFOFZTVQD-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[2-(2-phenylethoxy)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{[2-(2-phenylethoxy)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[2-(2-phenylethoxy)benzyl]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): -0.18817368
• LogD (pH = 7.4): 1.4496973
• Log P: 3.0466573
• 摩尔折射率: 102.1143 cm^3
• 极化性: 40.061054 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.66
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7