2-cyclopropyl-1-[(4-fluorophenyl)methyl]-6-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 526854
• 分子式: C26H25FN2O2
• 平均质量: 416.4873032
• 单一同位素质量: 416.19000627
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(F)cc1)C1CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)cc(=O)c(c1C1CC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H25FN2O2/c1-17-14-23(30)24(26(31)28-13-12-19-4-2-3-5-21(19)16-28)25(20-8-9-20)29(17)15-18-6-10-22(27)11-7-18/h2-7,10-11,14,20H,8-9,12-13,15-16H2,1H3
• InChIKey: KMOLBGKXKTWOGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3439026
• LogD (pH = 7.4): 4.3439035
• Log P: 4.3439035
• 摩尔折射率: 122.1838 cm^3
• 极化性: 45.093536 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.5
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4