(3S,4R)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 505280
• 分子式: C19H18ClNO4
• 平均质量: 359.80352
• 单一同位素质量: 359.09243574
• SMILES: N1(C(=O)c2ccc(cc2)Cl)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)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClNO4/c1-25-15-4-2-3-13(9-15)16-10-21(11-17(16)19(23)24)18(22)12-5-7-14(20)8-6-12/h2-9,16-17H,10-11H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: ZKQZFHMGBDCIEO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9865062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4783928
• LogD (pH = 7.4): -0.16592287
• Log P: 3.0008378
• 摩尔折射率: 94.3913 cm^3
• 极化性: 36.17196 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: 2.61
• LOG S: -4.05
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4