N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 468894
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cc3CCCCc3[nH]c1=O)CCNC2
• InChI: InChI=1S/C20H24N4O2/c1-12-17(15-6-7-21-9-14(15)10-22-12)11-23-19(25)16-8-13-4-2-3-5-18(13)24-20(16)26/h8,10,21H,2-7,9,11H2,1H3,(H,23,25)(H,24,26)
• InChIKey: NCXQFUSUXCGZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.967967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.822674
• LogD (pH = 7.4): -1.2903644
• Log P: 0.20604578
• 摩尔折射率: 101.8672 cm^3
• 极化性: 38.166237 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.09
• LOG S: -1.7
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3