N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 399053
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)CCn1c(C)cccc1=O)(C)C)C
• InChI: InChI=1S/C16H27N3O2/c1-13-7-6-8-15(21)19(13)10-9-14(20)17-11-16(2,3)12-18(4)5/h6-8H,9-12H2,1-5H3,(H,17,20)
• InChIKey: BACCQMORKQXSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.10762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7063413
• LogD (pH = 7.4): -1.2887752
• Log P: 0.6246196
• 摩尔折射率: 87.9078 cm^3
• 极化性: 32.929546 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.78
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7