1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 561071
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)ncn[nH]1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C12H18N6O2/c1-17-7-4-13-11(20)12(17)2-5-18(6-3-12)10(19)9-14-8-15-16-9/h8H,2-7H2,1H3,(H,13,20)(H,14,15,16)
• InChIKey: SPGZKJMCQKUCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(1H-1,2,4-triazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(2H-1,2,4-triazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 5.9478664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0487962
• LogD (pH = 7.4): -2.947043
• Log P: -2.7646053
• 摩尔折射率: 73.5939 cm^3
• 极化性: 27.058659 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: -2.48
• LOG S: -0.42
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 1