2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 647843
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O2/c1-4-22-24(25(30)27-14-12-19-9-6-7-10-20(19)16-27)23(29)15-18(3)28(22)17-21-11-8-13-26(21)5-2/h6-7,9-10,15,21H,4-5,8,11-14,16-17H2,1-3H3
• InChIKey: HRDSZBIFMOAHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridin-4-one
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45919114
• LogD (pH = 7.4): 2.1893315
• Log P: 3.4164987
• 摩尔折射率: 124.6643 cm^3
• 极化性: 46.59366 Å^3
• 极化表面积: 43.86 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: 2.53
• LOG S: -2.62
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3