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

• ChemBase编号: 473650
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(C(C(=O)N2CCC3(N(CCN(C3)C)C)CC2)c2ccccc2)nnnc1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(n1cnnn1)c1ccccc1)C
• InChI: InChI=1S/C19H27N7O/c1-23-12-13-24(2)19(14-23)8-10-25(11-9-19)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: UUJYCLMLCJSFCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9920473
• LogD (pH = 7.4): -1.3890047
• Log P: 0.20522836
• 摩尔折射率: 116.9835 cm^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3