4-(4-methyl-1H-pyrazol-1-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 611722
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C2C3(C2)CCC3)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H23N3O3/c1-12-10-18-20(11-12)17(15(22)23)5-7-19(8-6-17)14(21)13-9-16(13)3-2-4-16/h10-11,13H,2-9H2,1H3,(H,22,23)
• InChIKey: QJSSCLJMWODGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(spiro[2.3]hex-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8093905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4790823
• LogD (pH = 7.4): -2.0397441
• Log P: 1.2220634
• 摩尔折射率: 95.071 cm^3
• 极化性: 32.425003 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3