N-({7-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 454841
• 分子式: C26H24N4O4S
• 平均质量: 488.55816
• 单一同位素质量: 488.15182627
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C26H24N4O4S/c1-16-22(13-28-23(31)11-18-5-4-10-35-18)19-8-9-29(14-17(19)12-27-16)24(32)15-30-25(33)20-6-2-3-7-21(20)26(30)34/h2-7,10,12H,8-9,11,13-15H2,1H3,(H,28,31)
• InChIKey: UZDIWVTUKDCILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-({7-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide
• 别名: N-({7-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-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: 14.771785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2345514
• LogD (pH = 7.4): 1.4027139
• Log P: 1.4053875
• 摩尔折射率: 131.7975 cm^3
• 极化性: 49.30343 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.43
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6