(3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 412333
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H25N3O3/c25-20(16-11-22-23-19(16)15-9-5-2-6-10-15)24-12-17(18(13-24)21(26)27)14-7-3-1-4-8-14/h1,3-4,7-8,11,15,17-18H,2,5-6,9-10,12-13H2,(H,22,23)(H,26,27)/t17-,18+/m0/s1
• InChIKey: QCHFTVTUTNPLNH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.966967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5564859
• LogD (pH = 7.4): -0.07750616
• Log P: 3.1035209
• 摩尔折射率: 102.6044 cm^3
• 极化性: 38.814503 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4