(3S,4R)-1-[2-(2,5-dimethylphenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 582904
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1c(ccc(c1)C)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H25NO4/c1-14-7-8-15(2)17(9-14)11-21(24)23-12-19(20(13-23)22(25)26)16-5-4-6-18(10-16)27-3/h4-10,19-20H,11-13H2,1-3H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: CRURCTRZNYOJOQ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2288814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1124098
• LogD (pH = 7.4): 0.39020225
• Log P: 3.4038014
• 摩尔折射率: 103.7203 cm^3
• 极化性: 39.84724 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.1
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5