N-{[7-(adamantane-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 353722
• 分子式: C29H35N3O2S
• 平均质量: 489.6721
• 单一同位素质量: 489.24499838
• SMILES: C12(C(=O)N3Cc4c(c(CNC(=O)c5c(SC)cccc5)c(nc4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C29H35N3O2S/c1-18-25(16-31-27(33)24-5-3-4-6-26(24)35-2)23-7-8-32(17-22(23)15-30-18)28(34)29-12-19-9-20(13-29)11-21(10-19)14-29/h3-6,15,19-21H,7-14,16-17H2,1-2H3,(H,31,33)
• InChIKey: OJKJDVGIGOKNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(adamantane-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(adamantane-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(1-adamantylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.35802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9544172
• LogD (pH = 7.4): 4.122578
• Log P: 4.125252
• 摩尔折射率: 141.7073 cm^3
• 极化性: 54.416515 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.86
• LOG S: -6.53
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4