7-cyclohexyl-2-[4-(1H-pyrazol-4-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 843657
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H32N4O2/c26-19(9-4-6-17-14-22-23-15-17)24-13-11-21(16-24)10-5-12-25(20(21)27)18-7-2-1-3-8-18/h14-15,18H,1-13,16H2,(H,22,23)
• InChIKey: MWGHOAOYNKZZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[4-(1H-pyrazol-4-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[4-(1H-pyrazol-4-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[4-(1H-pyrazol-4-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1957586
• LogD (pH = 7.4): 2.1959026
• Log P: 2.1959045
• 摩尔折射率: 105.4977 cm^3
• 极化性: 40.522106 Å^3
• 极化表面积: 69.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.12
• 极化表面积: 69.3 Å^2