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

• ChemBase编号: 759395
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CC2CC1CC2)CC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C25H31N3O2/c1-17-11-23(29)24(25(30)28-15-19-8-9-21(28)12-19)22(13-18-5-2-3-6-18)27(17)16-20-7-4-10-26-14-20/h4,7,10-11,14,18-19,21H,2-3,5-6,8-9,12-13,15-16H2,1H3
• InChIKey: RLURXRJZXZTGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-2-(cyclopentylmethyl)-6-methyl-1-(pyridin-3-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-2-(cyclopentylmethyl)-6-methyl-1-(pyridin-3-ylmethyl)pyridin-4-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-2-(cyclopentylmethyl)-6-methyl-1-(3-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): 3.268585
• LogD (pH = 7.4): 3.2763925
• Log P: 3.276493
• 摩尔折射率: 120.3205 cm^3
• 极化性: 45.27641 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: 1.48
• LOG S: -4.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5