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

• ChemBase编号: 343645
• 分子式: C17H21NO6
• 平均质量: 335.35174
• 单一同位素质量: 335.1368874
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCC(=O)O)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCC(=O)O
• InChI: InChI=1S/C17H21NO6/c1-24-12-5-2-4-11(8-12)13-9-18(10-14(13)17(22)23)15(19)6-3-7-16(20)21/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3,(H,20,21)(H,22,23)/t13-,14+/m0/s1
• InChIKey: LOAKDSVZYORGRM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.692774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1074
• LogD (pH = 7.4): -5.4134603
• Log P: 0.81205016
• 摩尔折射率: 84.4103 cm^3
• 极化性: 32.868702 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.64
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 7