(3S,4R)-4-(4-fluorophenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 673710
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1n[nH]c2c1CCCC2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H24FN3O3/c22-14-7-5-13(6-8-14)16-11-25(12-17(16)21(27)28)20(26)10-9-19-15-3-1-2-4-18(15)23-24-19/h5-8,16-17H,1-4,9-12H2,(H,23,24)(H,27,28)/t16-,17+/m0/s1
• InChIKey: QKLABPVKJNWNFT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9510903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94918597
• LogD (pH = 7.4): -0.6759538
• Log P: 2.4087105
• 摩尔折射率: 102.7694 cm^3
• 极化性: 38.654655 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 3.28
• LOG S: -4.81
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5