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

• ChemBase编号: 314753
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C27H29N3O2/c1-19-15-25(31)26(27(32)30-18-22-7-9-23(30)16-22)24(10-8-20-5-3-2-4-6-20)29(19)17-21-11-13-28-14-12-21/h2-6,11-15,22-23H,7-10,16-18H2,1H3
• InChIKey: VVSCQTDZBRQCHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.675673
• LogD (pH = 7.4): 3.6975782
• Log P: 3.6978664
• 摩尔折射率: 128.4671 cm^3
• 极化性: 48.16227 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.92
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6