2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-N-(4-methylphenyl)-2-oxoacetamide

• ChemBase编号: 453770
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(C(=O)N1CCC2(CN(CC2)C)CC1)Nc1ccc(cc1)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O2/c1-14-3-5-15(6-4-14)19-16(22)17(23)21-11-8-18(9-12-21)7-10-20(2)13-18/h3-6H,7-13H2,1-2H3,(H,19,22)
• InChIKey: RWCZCFMFPRFMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-N-(4-methylphenyl)-2-oxoacetamide
• IUPAC传统名: 2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-N-(4-methylphenyl)-2-oxoacetamide
• 别名: 2-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-N-(4-methylphenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.467469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6573809
• LogD (pH = 7.4): -0.33895805
• Log P: 1.716256
• 摩尔折射率: 92.3083 cm^3
• 极化性: 34.822548 Å^3
• 极化表面积: 52.65 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: 1.94
• LOG S: -3.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2