(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 556953
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H19N3O3/c22-17(16-12-7-4-8-15(12)19-20-16)21-9-13(14(10-21)18(23)24)11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H,19,20)(H,23,24)/t13-,14+/m0/s1
• InChIKey: OPISYTZGJBOTLU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0803323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5835849
• LogD (pH = 7.4): -1.0950246
• Log P: 2.016278
• 摩尔折射率: 89.3514 cm^3
• 极化性: 33.237564 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.38
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3