3-(1H-1,2,3-benzotriazole-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 556990
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H22N6O2/c1-22-8-2-7-18-16(25)17(22)5-9-23(10-6-17)15(24)12-3-4-13-14(11-12)20-21-19-13/h3-4,11H,2,5-10H2,1H3,(H,18,25)(H,19,20,21)
• InChIKey: WFFOMOYKEAVHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazole-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(1H-1,2,3-benzotriazole-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 8.328248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5573187
• LogD (pH = 7.4): -0.908324
• Log P: -0.7456507
• 摩尔折射率: 94.1207 cm^3
• 极化性: 36.307613 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: -0.53
• LOG S: -2.55
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 1