7-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 514879
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1n[nH]c2c1CCC2)C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c26-19(18-16-8-4-9-17(16)22-23-18)24-13-11-21(14-24)10-5-12-25(20(21)27)15-6-2-1-3-7-15/h15H,1-14H2,(H,22,23)
• InChIKey: MOAKKPWFWNZNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.943402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4842255
• LogD (pH = 7.4): 2.4842312
• Log P: 2.4842312
• 摩尔折射率: 104.785 cm^3
• 极化性: 39.443016 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2