(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 730297
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C20H22N2O3/c1-21(2)16-10-6-9-15(11-16)19(23)22-12-17(18(13-22)20(24)25)14-7-4-3-5-8-14/h3-11,17-18H,12-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: YIDBMQCNJGORRH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3711648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2300528
• LogD (pH = 7.4): -0.43525198
• Log P: 2.1078784
• 摩尔折射率: 97.5519 cm^3
• 极化性: 36.56602 Å^3
• 极化表面积: 60.85 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: 2.14
• LOG S: -3.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4