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

• ChemBase编号: 647010
• 分子式: C26H26ClN3O2S
• 平均质量: 480.02154
• 单一同位素质量: 479.14342577
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)Cc4sccc4)c(nc3)C)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H26ClN3O2S/c1-17-23(15-29-24(31)13-21-3-2-12-33-21)22-8-11-30(16-18(22)14-28-17)25(32)26(9-10-26)19-4-6-20(27)7-5-19/h2-7,12,14H,8-11,13,15-16H2,1H3,(H,29,31)
• InChIKey: KVOGPZCPLOYQPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.689782
• LogD (pH = 7.4): 3.857945
• Log P: 3.8606186
• 摩尔折射率: 130.9451 cm^3
• 极化性: 50.270073 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: 4.61
• LOG S: -6.49
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6