(3S,4S)-4-(dimethylamino)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-ol

• ChemBase编号: 500443
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O/c1-20(2)18-13-21(14-19(18)22)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,18-19,22H,12-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: ZJVXRDPFZOQSNB-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(biphenyl-4-ylmethyl)-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5885984
• LogD (pH = 7.4): 0.99689734
• Log P: 2.8384197
• 摩尔折射率: 91.4197 cm^3
• 极化性: 37.22141 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.31
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4