(3S,4S)-1-[(3-carboxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 785053
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(C(=O)O)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H19NO4/c18-15(19)12-3-1-2-10(6-12)7-17-8-13(11-4-5-11)14(9-17)16(20)21/h1-3,6,11,13-14H,4-5,7-9H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1
• InChIKey: OWRPBXCYEUWWFE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-carboxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(3-carboxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(3-carboxybenzyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9462385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5843303
• LogD (pH = 7.4): -4.0656433
• Log P: -1.0037454
• 摩尔折射率: 77.3028 cm^3
• 极化性: 29.831245 Å^3
• 极化表面积: 77.84 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.04
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5