(3S,4R)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 467561
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)CN(C1CCCC1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C19H25FN2O3/c1-21(15-4-2-3-5-15)12-18(23)22-10-16(17(11-22)19(24)25)13-6-8-14(20)9-7-13/h6-9,15-17H,2-5,10-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: CWOODBUUOQFDGT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(N-cyclopentyl-N-methylglycyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0010495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64526457
• LogD (pH = 7.4): -0.6642399
• Log P: -0.63847435
• 摩尔折射率: 92.5114 cm^3
• 极化性: 35.75177 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5