8-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 394900
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)(CC1)Cn1nccc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H24N4O3/c22-14(23)13-10-16(11-18-13)4-8-20(9-5-16)15(24)17(2-3-17)12-21-7-1-6-19-21/h1,6-7,13,18H,2-5,8-12H2,(H,22,23)
• InChIKey: JGOSEENRHOEEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3761146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3810983
• LogD (pH = 7.4): -2.3810158
• Log P: -2.3809674
• 摩尔折射率: 98.1051 cm^3
• 极化性: 34.029987 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -4.54
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4