(3S,4S)-4-cyclopropyl-1-{[(3-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 730433
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H19FN2O3/c17-12-3-1-2-10(6-12)7-18-16(22)19-8-13(11-4-5-11)14(9-19)15(20)21/h1-3,6,11,13-14H,4-5,7-9H2,(H,18,22)(H,20,21)/t13-,14+/m0/s1
• InChIKey: LJLCVEABULDMFM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[(3-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[(3-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[(3-fluorobenzyl)amino]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.099954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17786583
• LogD (pH = 7.4): -1.5073152
• Log P: 1.5916535
• 摩尔折射率: 78.1076 cm^3
• 极化性: 29.887522 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4