(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 679032
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N3O3/c1-11-5-2-3-6-12(11)14-9-22(10-15(14)19(24)25)18(23)17-13-7-4-8-16(13)20-21-17/h2-3,5-6,14-15H,4,7-10H2,1H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: SLYZSGRQCUHLKL-LSDHHAIUSA-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-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1579614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1710126
• LogD (pH = 7.4): -0.532007
• Log P: 2.5296993
• 摩尔折射率: 94.3926 cm^3
• 极化性: 34.996853 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: 1.41
• LOG S: -2.88
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3