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

• ChemBase编号: 322958
• 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)Cc1ncccc1)CCc1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCc2c(C1)cccc2)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C30H29N3O2/c1-22-19-28(34)29(30(35)32-18-16-24-11-5-6-12-25(24)20-32)27(15-14-23-9-3-2-4-10-23)33(22)21-26-13-7-8-17-31-26/h2-13,17,19H,14-16,18,20-21H2,1H3
• InChIKey: VPNHKTDCAKISHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(1,2,3,4-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-2-ylmethyl)pyridin-4-one
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-6-methyl-2-(2-phenylethyl)-1-(2-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): 4.724757
• LogD (pH = 7.4): 4.7419033
• Log P: 4.742127
• 摩尔折射率: 141.3149 cm^3
• 极化性: 52.9728 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: -6.16
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6