(3S,4R)-4-(2-methylphenyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 792097
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)(CC1)Cn1nccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H23N3O3/c1-14-5-2-3-6-15(14)16-11-22(12-17(16)18(24)25)19(26)20(7-8-20)13-23-10-4-9-21-23/h2-6,9-10,16-17H,7-8,11-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: VFTOLLLUJILHEG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1852517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8513491
• LogD (pH = 7.4): -0.8579978
• Log P: 2.1884336
• 摩尔折射率: 107.869 cm^3
• 极化性: 37.187824 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5