1-methyl-4-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 536162
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)n[nH]nc1C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1n[nH]nc1C
• InChI: InChI=1S/C14H22N6O2/c1-10-12(17-18-16-10)13(22)20-8-7-19(2)14(9-20)4-3-11(21)15-6-5-14/h3-9H2,1-2H3,(H,15,21)(H,16,17,18)
• InChIKey: XFGJDVSIYRMXBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.344813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.582498
• LogD (pH = 7.4): -1.9307514
• Log P: -1.6944047
• 摩尔折射率: 82.5295 cm^3
• 极化性: 30.627863 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.4
• LOG S: -0.69
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 1