9-ethyl-1-methyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 351683
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC3(N(CC2)C)CCN(C(=O)CC3)CC)cc1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C20H29N7O/c1-3-27-11-10-20(9-8-18(27)28)15-26(13-12-25(20)2)14-16-4-6-17(7-5-16)19-21-23-24-22-19/h4-7H,3,8-15H2,1-2H3,(H,21,22,23,24)
• InChIKey: WBQZTKAUMXWMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[4-(2H-tetrazol-5-yl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 7.5966997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6912636
• LogD (pH = 7.4): -0.1779193
• Log P: 0.07138311
• 摩尔折射率: 122.3724 cm^3
• 极化性: 42.398563 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.06
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4