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

• ChemBase编号: 527369
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C20H26N2O/c1-15-7-4-5-10-18(15)17-9-6-8-16(11-17)12-22-13-19(21(2)3)20(23)14-22/h4-11,19-20,23H,12-14H2,1-3H3/t19-,20-/m0/s1
• InChIKey: FJANKWGTXCMACC-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07759917
• LogD (pH = 7.4): 1.5062896
• Log P: 3.351841
• 摩尔折射率: 96.4609 cm^3
• 极化性: 38.98617 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: 2.75
• LOG S: -2.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4