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

• ChemBase编号: 654523
• 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)Cc1ncccc1)CCc1ccccc1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CC2CC1CC2)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C27H29N3O2/c1-19-15-25(31)26(27(32)30-17-21-10-12-23(30)16-21)24(13-11-20-7-3-2-4-8-20)29(19)18-22-9-5-6-14-28-22/h2-9,14-15,21,23H,10-13,16-18H2,1H3
• InChIKey: QPOJKDZWQCMKHF-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-2-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-2-ylmethyl)pyridin-4-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-6-methyl-2-(2-phenylethyl)-1-(2-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): 3.7619674
• LogD (pH = 7.4): 3.779115
• Log P: 3.7793384
• 摩尔折射率: 127.9449 cm^3
• 极化性: 48.163403 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: -5.09
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6