1-methyl-9-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 474011
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1ccc(n3nnnc3)cc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H21N7O2/c1-22-11-8-18-16(26)17(22)6-9-23(10-7-17)15(25)13-2-4-14(5-3-13)24-12-19-20-21-24/h2-5,12H,6-11H2,1H3,(H,18,26)
• InChIKey: FZXSLGZFMWTUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[4-(1H-tetrazol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.066475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9827316
• LogD (pH = 7.4): -0.80056614
• Log P: -0.71319234
• 摩尔折射率: 98.1901 cm^3
• 极化性: 36.381752 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.74
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2