(2S,4R)-4-(dimethylamino)-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 335186
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H26N2O2/c1-15-7-4-5-10-19(15)17-9-6-8-16(11-17)13-23-14-18(22(2)3)12-20(23)21(24)25/h4-11,18,20H,12-14H2,1-3H3,(H,24,25)/t18-,20+/m1/s1
• InChIKey: AAAZLBAOSVYFTH-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(2'-methylbiphenyl-3-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.75284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5387723
• LogD (pH = 7.4): 0.99072444
• Log P: 0.996674
• 摩尔折射率: 101.1937 cm^3
• 极化性: 40.65444 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5