(3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 484606
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1CCCCCC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C19H25FN2O3/c20-15-7-5-14(6-8-15)16-11-21(12-17(16)19(24)25)13-18(23)22-9-3-1-2-4-10-22/h5-8,16-17H,1-4,9-13H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: OZIDGPUMFZITEG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-azepan-1-yl-2-oxoethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3827806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68715805
• LogD (pH = 7.4): -0.7486581
• Log P: -0.6872297
• 摩尔折射率: 92.8412 cm^3
• 极化性: 35.751774 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4