(3S,4R)-1-(2,5-dimethylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 727481
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H23NO4/c1-13-7-8-14(2)17(9-13)20(23)22-11-18(19(12-22)21(24)25)15-5-4-6-16(10-15)26-3/h4-10,18-19H,11-12H2,1-3H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: KBWJRPJDQSELSP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-dimethylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,5-dimethylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,5-dimethylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2165737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1206195
• LogD (pH = 7.4): 0.40152216
• Log P: 3.423636
• 摩尔折射率: 99.6689 cm^3
• 极化性: 37.794403 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: 2.76
• LOG S: -4.13
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4