8-methyl-2-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 616171
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC3(CC2)CCN(CC3)C)cc1
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H24N6O/c1-22-10-7-18(8-11-22)9-12-24(13-18)17(25)15-5-3-14(4-6-15)16-19-21-23(2)20-16/h3-6H,7-13H2,1-2H3
• InChIKey: HXYOWBYKJWNJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4919187
• LogD (pH = 7.4): 0.08799923
• Log P: 1.8657306
• 摩尔折射率: 120.4436 cm^3
• 极化性: 36.898403 Å^3
• 极化表面积: 67.15 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: 0.8
• LOG S: -2.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2