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

• ChemBase编号: 476875
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: n1nn(c(n1)C)CCCN1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C14H24N6O/c1-12-15-16-17-20(12)7-3-6-19-8-4-14(5-9-19)10-13(21)18(2)11-14/h3-11H2,1-2H3
• InChIKey: WSODFGQLIPWASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-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): -4.276218
• LogD (pH = 7.4): -2.7606497
• Log P: -1.0056447
• 摩尔折射率: 93.4209 cm^3
• 极化性: 30.485909 Å^3
• 极化表面积: 67.15 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: -0.26
• LOG S: -2.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4