6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 841425
• 分子式: C31H37N3O2
• 平均质量: 483.64438
• 单一同位素质量: 483.28857744
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CC2(CC1CC(C2)(C)C)C)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C31H37N3O2/c1-22-16-27(35)28(29(36)34-21-31(4)18-25(34)17-30(2,3)20-31)26(14-13-23-10-6-5-7-11-23)33(22)19-24-12-8-9-15-32-24/h5-12,15-16,25H,13-14,17-21H2,1-4H3
• InChIKey: JFNNKPNCFMQGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1716
• LogD (pH = 7.4): 5.1887507
• Log P: 5.188974
• 摩尔折射率: 145.9677 cm^3
• 极化性: 55.539326 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -6.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6