7-cyclohexyl-2-(1-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 789114
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-21-13-15(12-20-21)17(24)22-11-9-19(14-22)8-5-10-23(18(19)25)16-6-3-2-4-7-16/h12-13,16H,2-11,14H2,1H3
• InChIKey: XPCJUVRQIFKYGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4502622
• LogD (pH = 7.4): 1.4502777
• Log P: 1.4502779
• 摩尔折射率: 107.4603 cm^3
• 极化性: 36.562363 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.93
• LOG S: -2.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2