7-cyclohexyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 751685
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1)C
• InChI: InChI=1S/C21H32N4O2/c1-3-25-18(14-16(2)22-25)19(26)23-13-11-21(15-23)10-7-12-24(20(21)27)17-8-5-4-6-9-17/h14,17H,3-13,15H2,1-2H3
• InChIKey: VNLMODBGIDSNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(1-ethyl-3-methyl-1H-pyrazol-5-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): 1.8583428
• LogD (pH = 7.4): 1.8584557
• Log P: 1.8584571
• 摩尔折射率: 116.6779 cm^3
• 极化性: 40.158768 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3