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

• ChemBase编号: 709463
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)ccc1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C20H26N6O2/c1-14(2)25-10-5-8-20(19(25)28)9-11-24(13-20)18(27)16-6-4-7-17(12-16)26-15(3)21-22-23-26/h4,6-7,12,14H,5,8-11,13H2,1-3H3
• InChIKey: IQSNIIXDVPEKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[3-(5-methyl-1H-tetrazol-1-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): 1.1570184
• LogD (pH = 7.4): 1.1570194
• Log P: 1.1570194
• 摩尔折射率: 108.0857 cm^3
• 极化性: 40.281124 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: 0.57
• LOG S: -2.48
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3