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

• ChemBase编号: 468415
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CCC3(CN(C(=O)C3)CC)CC2)cc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C20H26N6O2/c1-3-24-14-20(13-19(24)28)8-10-25(11-9-20)18(27)12-16-4-6-17(7-5-16)26-15(2)21-22-23-26/h4-7H,3,8-14H2,1-2H3
• InChIKey: COBRGBJAZLGOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-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): 0.20867476
• LogD (pH = 7.4): 0.20867531
• Log P: 0.20867532
• 摩尔折射率: 107.6665 cm^3
• 极化性: 40.491013 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: 1.13
• LOG S: -2.95
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4