(3S,4R)-1-(4-carboxybutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 558309
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCC(=O)O)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H21NO5/c1-11-5-2-3-6-12(11)13-9-18(10-14(13)17(22)23)15(19)7-4-8-16(20)21/h2-3,5-6,13-14H,4,7-10H2,1H3,(H,20,21)(H,22,23)/t13-,14+/m0/s1
• InChIKey: XRHSSVGTMFTSFG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-carboxybutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-carboxybutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-carboxybutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8205893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1536295
• LogD (pH = 7.4): -4.5406084
• Log P: 1.4831429
• 摩尔折射率: 82.9883 cm^3
• 极化性: 32.075367 Å^3
• 极化表面积: 94.91 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: 2
• Log P: 1.7
• LOG S: -2.98
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 6