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

• ChemBase编号: 419919
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCc1c2c(CN(C(=O)CC3=CCCCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cc2c([nH]1)cccc2)C)CC1=CCCCC1
• InChI: InChI=1S/C27H30N4O2/c1-18-23(16-29-27(33)25-14-20-9-5-6-10-24(20)30-25)22-11-12-31(17-21(22)15-28-18)26(32)13-19-7-3-2-4-8-19/h5-7,9-10,14-15,30H,2-4,8,11-13,16-17H2,1H3,(H,29,33)
• InChIKey: WPMYJOBXIPGFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-{[7-(1-cyclohexen-1-ylacetyl)-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: 12.362206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.638382
• LogD (pH = 7.4): 2.8065226
• Log P: 2.8092
• 摩尔折射率: 130.7951 cm^3
• 极化性: 50.441273 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -7.02
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5