3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-[2-(dimethylamino)ethyl]-6-methyl-2-(2-phenylethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 607046
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)N1CC2CC1CC2)C
• InChI: InChI=1S/C25H33N3O2/c1-18-15-23(29)24(25(30)28-17-20-9-11-21(28)16-20)22(27(18)14-13-26(2)3)12-10-19-7-5-4-6-8-19/h4-8,15,20-21H,9-14,16-17H2,1-3H3
• InChIKey: HOTJKXHECUBYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-[2-(dimethylamino)ethyl]-6-methyl-2-(2-phenylethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-[2-(dimethylamino)ethyl]-6-methyl-2-(2-phenylethyl)pyridin-4-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-[2-(dimethylamino)ethyl]-6-methyl-2-(2-phenylethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7246298
• LogD (pH = 7.4): 2.49074
• Log P: 3.2097104
• 摩尔折射率: 124.0305 cm^3
• 极化性: 46.521984 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.39
• LOG S: -2.92
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6