N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 632707
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(c(CNC(=O)c3[nH]c4c(c3)cccc4)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cc2c([nH]1)cccc2)C)C1=CCCC1
• InChI: InChI=1S/C25H26N4O2/c1-16-21(14-27-24(30)23-12-18-8-4-5-9-22(18)28-23)20-10-11-29(15-19(20)13-26-16)25(31)17-6-2-3-7-17/h4-6,8-9,12-13,28H,2-3,7,10-11,14-15H2,1H3,(H,27,30)
• InChIKey: CITJKTNXNZPACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-{[7-(1-cyclopenten-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.363472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2612016
• LogD (pH = 7.4): 2.42932
• Log P: 2.431997
• 摩尔折射率: 121.6449 cm^3
• 极化性: 46.752865 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -6.81
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4