2-ethyl-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: 732525
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)cc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C20H26N6O2/c1-3-24-14-20(12-18(24)27)8-10-25(11-9-20)19(28)17-6-4-16(5-7-17)13-26-15(2)21-22-23-26/h4-7H,3,8-14H2,1-2H3
• InChIKey: WYZMQKKYWXOILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-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-ethyl-8-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-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): 0.29502368
• LogD (pH = 7.4): 0.2950246
• Log P: 0.2950246
• 摩尔折射率: 118.7694 cm^3
• 极化性: 39.545265 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.99
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4