(3S,4R)-1-(3-methoxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 621649
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(C(=O)c2cc(OC)ccc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-13-6-3-4-9-16(13)17-11-21(12-18(17)20(23)24)19(22)14-7-5-8-15(10-14)25-2/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: SIDPYTMNJAYFPM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-methoxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-methoxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-methoxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0063434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.406819
• LogD (pH = 7.4): -0.24520746
• Log P: 2.9102147
• 摩尔折射率: 94.6277 cm^3
• 极化性: 36.031914 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.19
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4