8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 374027
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2n[nH]c3c2CCC3)CCC1=O)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)8-12-24-13-21(10-7-18(24)26)9-4-11-25(14-21)20(27)19-16-5-3-6-17(16)22-23-19/h15H,3-14H2,1-2H3,(H,22,23)
• InChIKey: ZJNBAQBYNAXWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.945457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3844163
• LogD (pH = 7.4): 2.3844204
• Log P: 2.3844206
• 摩尔折射率: 106.5882 cm^3
• 极化性: 40.164806 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4