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

• ChemBase编号: 317021
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)COc1ccc(cc1)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1ccc(cc1)OCc1c(c(=O)cc(n1Cc1ccccn1)C)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C27H29N3O3/c1-18-6-10-23(11-7-18)33-17-24-26(27(32)30-15-20-8-9-22(30)14-20)25(31)13-19(2)29(24)16-21-5-3-4-12-28-21/h3-7,10-13,20,22H,8-9,14-17H2,1-2H3
• InChIKey: WFMBKGOBNWEOSO-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-(4-methylphenoxymethyl)-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-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-6-methyl-2-[(4-methylphenoxy)methyl]-1-(2-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4617379
• LogD (pH = 7.4): 3.478883
• Log P: 3.4791064
• 摩尔折射率: 129.5697 cm^3
• 极化性: 48.83355 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -5.17
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6