2-methyl-8-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 518500
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)cc1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H24N6O2/c1-14-20-21-22-25(14)12-15-3-5-16(6-4-15)18(27)24-9-7-19(8-10-24)11-17(26)23(2)13-19/h3-6H,7-13H2,1-2H3
• InChIKey: AVEBEYICJJYRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.061784197
• LogD (pH = 7.4): -0.061783355
• Log P: -0.061783344
• 摩尔折射率: 114.0208 cm^3
• 极化性: 37.71169 Å^3
• 极化表面积: 84.22 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: -0.9
• LOG S: -2.43
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3