2-ethyl-8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 654737
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)cc1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)c2nnn(n2)C)CCC1=O
• InChI: InChI=1S/C20H26N6O2/c1-3-25-13-20(11-9-17(25)27)10-4-12-26(14-20)19(28)16-7-5-15(6-8-16)18-21-23-24(2)22-18/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: BTZRYTNFJYPBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.900747
• LogD (pH = 7.4): 1.9007473
• Log P: 1.9007473
• 摩尔折射率: 129.2647 cm^3
• 极化性: 40.28167 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: 0.91
• LOG S: -2.77
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3