4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 633741
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)C2C3(C2)CCC3)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-18(2,3)15-5-10-23(21-15)20(17(25)26)8-11-22(12-9-20)16(24)14-13-19(14)6-4-7-19/h5,10,14H,4,6-9,11-13H2,1-3H3,(H,25,26)
• InChIKey: GNMZMCYYYXRUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(spiro[2.3]hex-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.956079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0652977
• LogD (pH = 7.4): -0.5565334
• Log P: 2.4843037
• 摩尔折射率: 108.3237 cm^3
• 极化性: 37.922264 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.28
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4