(3S,4R)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 367079
• 分子式: C16H16ClFN4O3
• 平均质量: 366.7746432
• 单一同位素质量: 366.08949629
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(n[nH]1)Cl)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H16ClFN4O3/c17-16-19-13(20-21-16)4-5-14(23)22-7-11(12(8-22)15(24)25)9-2-1-3-10(18)6-9/h1-3,6,11-12H,4-5,7-8H2,(H,24,25)(H,19,20,21)/t11-,12+/m0/s1
• InChIKey: YEFYJXKPNITHKM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.811511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17794122
• LogD (pH = 7.4): -1.7858949
• Log P: 1.5137256
• 摩尔折射率: 89.7776 cm^3
• 极化性: 33.457584 Å^3
• 极化表面积: 99.18 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: 1.89
• LOG S: -3.49
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5