N-({3-methyl-7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 785883
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C27H28N4O3S/c1-18-24(13-29-27(34)20-8-10-35-17-20)23-7-9-30(15-22(23)12-28-18)26(33)16-31-14-21(11-25(31)32)19-5-3-2-4-6-19/h2-6,8,10,12,17,21H,7,9,11,13-16H2,1H3,(H,29,34)
• InChIKey: GFOBNPDODXJZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• 别名: N-({3-methyl-7-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.868488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3477093
• LogD (pH = 7.4): 1.5158539
• Log P: 1.5185272
• 摩尔折射率: 135.4717 cm^3
• 极化性: 51.260857 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.51
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6