6-methyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 737956
• 分子式: C30H29N3O2
• 平均质量: 463.57016
• 单一同位素质量: 463.22597718
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCc2c(C1)cccc2)CCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C30H29N3O2/c1-22-19-28(34)29(30(35)32-18-15-25-9-5-6-10-26(25)21-32)27(12-11-23-7-3-2-4-8-23)33(22)20-24-13-16-31-17-14-24/h2-10,13-14,16-17,19H,11-12,15,18,20-21H2,1H3
• InChIKey: BISNWDYVCYQHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-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)-6-methyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridin-4-one
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-6-methyl-2-(2-phenylethyl)-1-(4-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): 4.638463
• LogD (pH = 7.4): 4.6603665
• Log P: 4.660655
• 摩尔折射率: 141.8371 cm^3
• 极化性: 52.971657 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.93
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6