(3S,4R)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 849742
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21NO4/c1-13-10-15(25-2)8-9-16(13)19(22)21-11-17(18(12-21)20(23)24)14-6-4-3-5-7-14/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: CEZGXEYXIHGZMZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.043639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4425769
• LogD (pH = 7.4): -0.22329576
• Log P: 2.9102147
• 摩尔折射率: 94.6277 cm^3
• 极化性: 36.03246 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: 2.91
• LOG S: -4.16
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4