7-cyclohexyl-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 433827
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nn1C)C)CN1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1nn(c(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-15-20-17(22(2)21-15)13-23-12-10-19(14-23)9-6-11-24(18(19)25)16-7-4-3-5-8-16/h16H,3-14H2,1-2H3
• InChIKey: AJBURTAJHPFBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.069504656
• LogD (pH = 7.4): 1.5956628
• Log P: 1.9852208
• 摩尔折射率: 110.2567 cm^3
• 极化性: 37.95206 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3