N-(5-methoxy-2-methylphenyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

• ChemBase编号: 582545
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N1CC2(CN(CC2)C)CC1)Nc1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCC2(C1)CCN(C2)C)C
• InChI: InChI=1S/C17H25N3O2/c1-13-4-5-14(22-3)10-15(13)18-16(21)20-9-7-17(12-20)6-8-19(2)11-17/h4-5,10H,6-9,11-12H2,1-3H3,(H,18,21)
• InChIKey: OYTDQZVKBRPTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methoxy-2-methylphenyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• IUPAC传统名: N-(5-methoxy-2-methylphenyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
• 别名: N-(5-methoxy-2-methylphenyl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.131204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3921767
• LogD (pH = 7.4): 0.22313148
• Log P: 1.7837266
• 摩尔折射率: 89.0761 cm^3
• 极化性: 33.58433 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2