7-(2-cyclohexylethyl)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 524598
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C23H36N4O/c28-22(21-19-8-4-9-20(19)24-25-21)27-15-12-23(17-27)11-5-13-26(16-23)14-10-18-6-2-1-3-7-18/h18H,1-17H2,(H,24,25)
• InChIKey: QDGQXSJJAAROHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9453945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3400382
• LogD (pH = 7.4): 1.4887817
• Log P: 3.7617323
• 摩尔折射率: 114.3625 cm^3
• 极化性: 43.422314 Å^3
• 极化表面积: 52.23 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: 4.08
• LOG S: -5.97
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4