N-(3,4-dimethoxyphenyl)-2-methyl-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 735984
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C18H27N3O3/c1-20-9-6-18(13-20)7-10-21(11-8-18)17(22)19-14-4-5-15(23-2)16(12-14)24-3/h4-5,12H,6-11,13H2,1-3H3,(H,19,22)
• InChIKey: AQPHBSIHHUFSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-2-methyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-2-methyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-2-methyl-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.580491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9723634
• LogD (pH = 7.4): -0.6539662
• Log P: 1.4012951
• 摩尔折射率: 95.2531 cm^3
• 极化性: 36.186363 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.42
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3