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

• ChemBase编号: 376168
• 分子式: C29H39N3O2
• 平均质量: 461.63886
• 单一同位素质量: 461.3042275
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CC2(CC1CC(C2)(C)C)C)CC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C29H39N3O2/c1-20-12-25(33)26(27(34)32-19-29(4)15-23(32)14-28(2,3)18-29)24(13-21-8-5-6-9-21)31(20)17-22-10-7-11-30-16-22/h7,10-12,16,21,23H,5-6,8-9,13-15,17-19H2,1-4H3
• InChIKey: HCUCIKFHIHBOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-1-(pyridin-3-ylmethyl)-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-1-(pyridin-3-ylmethyl)-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-6-methyl-1-(3-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): 4.6782174
• LogD (pH = 7.4): 4.686028
• Log P: 4.6861286
• 摩尔折射率: 138.3433 cm^3
• 极化性: 52.647457 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.15
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5