1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 656003
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(C(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)c2ccccc2)nnnc1
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C19H27N7O/c1-23-10-8-19(9-11-23)14-25(13-12-24(19)2)18(27)17(26-15-20-21-22-26)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3
• InChIKey: WIBAKFCSDGVKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-phenyl-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1,9-dimethyl-4-[phenyl(1H-tetrazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 极化性: 39.890068 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6211464
• LogD (pH = 7.4): -1.3953016
• Log P: 0.20522836
• 摩尔折射率: 116.9835 cm^3

Provided by Chembridge

• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.59