1-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 321476
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C15H25N7O2/c1-12-17-18-19-22(12)8-4-14(24)21-10-9-20(2)15(11-21)5-3-13(23)16-7-6-15/h3-11H2,1-2H3,(H,16,23)
• InChIKey: XGZNRKYBBBSVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.344579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5002418
• LogD (pH = 7.4): -2.7356622
• Log P: -2.0293372
• 摩尔折射率: 101.1391 cm^3
• 极化性: 33.6675 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.38
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3