N-(5-{[3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 529904
• 分子式: C25H26ClN3O2S
• 平均质量: 468.01084
• 单一同位素质量: 467.14342577
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1sc(NC(=O)C)cc1)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)cc(c(=O)n2CC1CC1)c1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O2S/c1-16(30)27-24-9-8-19(32-24)15-28-11-10-23-18(14-28)12-21(20-4-2-3-5-22(20)26)25(31)29(23)13-17-6-7-17/h2-5,8-9,12,17H,6-7,10-11,13-15H2,1H3,(H,27,30)
• InChIKey: WWNYEWOUVBTGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[3-(2-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.176554
• LogD (pH = 7.4): 3.5771728
• Log P: 3.7393448
• 摩尔折射率: 131.4167 cm^3
• 极化性: 49.41369 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.21
• LOG S: -5.98
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6