(3S,4R)-1-[(4-acetylphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 609939
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1ccc(C(=O)C)cc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H23NO4/c1-14(23)16-8-6-15(7-9-16)11-22-12-19(20(13-22)21(24)25)17-4-3-5-18(10-17)26-2/h3-10,19-20H,11-13H2,1-2H3,(H,24,25)/t19-,20+/m0/s1
• InChIKey: DPIMYRVEMZGJBI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-acetylphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(4-acetylphenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-acetylbenzyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2313747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13209875
• LogD (pH = 7.4): -0.14639369
• Log P: -0.13123213
• 摩尔折射率: 99.6602 cm^3
• 极化性: 38.525993 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.91
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6