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

• ChemBase编号: 464300
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(nncn1)CC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)Cn1nncn1)c1ccccc1
• InChI: InChI=1S/C19H26N6O/c1-23-12-17(16-5-3-2-4-6-16)11-19(14-23)7-9-24(10-8-19)18(26)13-25-21-15-20-22-25/h2-6,15,17H,7-14H2,1H3
• InChIKey: SVAIGLYNMDSQJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0382314
• LogD (pH = 7.4): -0.65679306
• Log P: 1.3099775
• 摩尔折射率: 113.0285 cm^3
• 极化性: 38.280014 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.97
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3