2-ethyl-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 402523
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C15H24N6O2/c1-3-19-11-15(10-14(19)23)5-8-20(9-6-15)13(22)4-7-21-12(2)16-17-18-21/h3-11H2,1-2H3
• InChIKey: GFDJFQRBSWIIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3720362
• LogD (pH = 7.4): -1.3720354
• Log P: -1.3720354
• 摩尔折射率: 97.6846 cm^3
• 极化性: 32.138187 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.38
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4