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

• ChemBase编号: 642789
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C(=O)NCc2ccc(F)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O3/c1-2-3-12-9-19(10-14(12)15(20)21)16(22)18-8-11-4-6-13(17)7-5-11/h4-7,12,14H,2-3,8-10H2,1H3,(H,18,22)(H,20,21)/t12-,14-/m1/s1
• InChIKey: REELEHORPPWQDT-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2537775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.945
• LogD (pH = 7.4): -0.78322655
• Log P: 2.212929
• 摩尔折射率: 79.9622 cm^3
• 极化性: 30.598478 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.55
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5