(3S,4R)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 399951
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1nc(cc1C)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H24FN3O3/c1-13-9-14(2)24(22-13)8-4-7-19(25)23-11-17(18(12-23)20(26)27)15-5-3-6-16(21)10-15/h3,5-6,9-10,17-18H,4,7-8,11-12H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: VBGMICZSNAGUSO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -4.2
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.67

JChem

• 摩尔折射率: 110.2671 cm^3
• 极化性: 37.538033 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.190905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40747878
• LogD (pH = 7.4): -1.2821326
• Log P: 1.4707439