1-methyl-9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 706534
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C18H22N6O2/c1-22-11-8-20-17(26)18(22)6-9-23(10-7-18)16(25)14-4-2-3-5-15(14)24-13-19-12-21-24/h2-5,12-13H,6-11H2,1H3,(H,20,26)
• InChIKey: BBAUCCKUGYTYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.820052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5933006
• LogD (pH = 7.4): -0.4334849
• Log P: -0.3513178
• 摩尔折射率: 98.791 cm^3
• 极化性: 37.22704 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.92
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2