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

• ChemBase编号: 367118
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)CCn1nnnc1C
• InChI: InChI=1S/C14H22N6O2/c1-11-15-16-17-20(11)6-3-12(21)19-7-4-14(5-8-19)9-13(22)18(2)10-14/h3-10H2,1-2H3
• InChIKey: XYTDOOKACHXSDL-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)propanoyl]-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)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-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): -1.7288442
• LogD (pH = 7.4): -1.7288433
• Log P: -1.7288433
• 摩尔折射率: 92.936 cm^3
• 极化性: 30.310669 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.07
• LOG S: -1.83
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3