7-methyl-2-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 560002
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H22N6O2/c1-22-10-3-8-18(17(22)26)9-11-24(12-18)16(25)14-6-4-13(5-7-14)15-19-21-23(2)20-15/h4-7H,3,8-12H2,1-2H3
• InChIKey: UPUPJURDEYGYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4422456
• LogD (pH = 7.4): 1.4422458
• Log P: 1.4422458
• 摩尔折射率: 120.1209 cm^3
• 极化性: 36.610256 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2