N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 486864
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C26H31N3O2S/c1-19-24(16-28-25(30)18-32-22-10-6-3-7-11-22)23-12-13-29(17-21(23)15-27-19)26(31)14-20-8-4-2-5-9-20/h3,6-8,10-11,15H,2,4-5,9,12-14,16-18H2,1H3,(H,28,30)
• InChIKey: FWBJSKXTQFNPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-{[7-(1-cyclohexen-1-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.018715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7568834
• LogD (pH = 7.4): 2.925047
• Log P: 2.9277205
• 摩尔折射率: 131.566 cm^3
• 极化性: 50.32612 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.03
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7