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

• ChemBase编号: 839754
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H19N3O3/c19-14(13-9-2-1-3-12(9)16-17-13)18-6-10(8-4-5-8)11(7-18)15(20)21/h8,10-11H,1-7H2,(H,16,17)(H,20,21)/t10-,11+/m0/s1
• InChIKey: LYMQCQCBAMCKFY-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.025718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3346722
• LogD (pH = 7.4): -1.9939171
• Log P: 1.1503359
• 摩尔折射率: 76.6038 cm^3
• 极化性: 28.493359 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: -0.09
• LOG S: -2.54
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3