7-cyclohexyl-2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 498703
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C1(=O)C2(CN(Cc3n(cnn3)CC)CC2)CCCN1C1CCCCC1
• Canonical SMILES: CCn1cnnc1CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-2-23-15-20-21-17(23)13-22-12-10-19(14-22)9-6-11-24(18(19)25)16-7-4-3-5-8-16/h15-16H,2-14H2,1H3
• InChIKey: DPNPGWAFWZAEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(4-ethyl-4H-1,2,4-triazol-3-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): -0.8731653
• LogD (pH = 7.4): 0.81064785
• Log P: 1.240551
• 摩尔折射率: 100.3711 cm^3
• 极化性: 38.03937 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4