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

• ChemBase编号: 373698
• 分子式: C23H26F2N4O2
• 平均质量: 428.4749464
• 单一同位素质量: 428.20238253
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1Cc2c(c(CNC(=O)CN3CCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C23H26F2N4O2/c1-15-20(12-27-22(30)14-28-7-2-3-8-28)18-6-9-29(13-16(18)11-26-15)23(31)19-5-4-17(24)10-21(19)25/h4-5,10-11H,2-3,6-9,12-14H2,1H3,(H,27,30)
• InChIKey: XSHOMSJSMQHYAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83618593
• LogD (pH = 7.4): 0.97790736
• Log P: 1.4766124
• 摩尔折射率: 114.6066 cm^3
• 极化性: 42.69205 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.16
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5