N-{[3-methyl-7-(1-phenylcyclopropanecarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 335469
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)Cc4cscc4)c(nc3)C)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H27N3O2S/c1-18-23(15-28-24(30)13-19-8-12-32-17-19)22-7-11-29(16-20(22)14-27-18)25(31)26(9-10-26)21-5-3-2-4-6-21/h2-6,8,12,14,17H,7,9-11,13,15-16H2,1H3,(H,28,30)
• InChIKey: MSJUYXDGRFOODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1-phenylcyclopropanecarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(1-phenylcyclopropanecarbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-({3-methyl-7-[(1-phenylcyclopropyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.0837755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9532979
• LogD (pH = 7.4): 3.121461
• Log P: 3.1241345
• 摩尔折射率: 126.3562 cm^3
• 极化性: 48.3922 Å^3
• 极化表面积: 62.3 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: 3.89
• LOG S: -5.7
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6