(3S,5S)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase编号: 711447
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C(=O)N2C[C@@H](C(=O)NC3CC3)C[C@@H](C2)C(=O)O)cc(n[nH]1)C1CC1
• Canonical SMILES: OC(=O)[C@H]1C[C@@H](CN(C1)C(=O)c1[nH]nc(c1)C1CC1)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N4O4/c22-15(18-12-3-4-12)10-5-11(17(24)25)8-21(7-10)16(23)14-6-13(19-20-14)9-1-2-9/h6,9-12H,1-5,7-8H2,(H,18,22)(H,19,20)(H,24,25)/t10-,11-/m0/s1
• InChIKey: ROXSNPWMTCDTQZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.792907
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8196573
• LogD (pH = 7.4): -3.374536
• Log P: -0.19889954
• 摩尔折射率: 88.7293 cm^3
• 极化性: 33.510315 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: -1.65
• LOG S: -1.63
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5