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

• ChemBase编号: 827597
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(C(=O)NCc2c3c(CN(CC4=CC[C@@H](C(=C)C)CC4)CC3)cnc2C)c(occ1)C
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C
• InChI: InChI=1S/C26H33N3O2/c1-17(2)21-7-5-20(6-8-21)15-29-11-9-24-22(16-29)13-27-18(3)25(24)14-28-26(30)23-10-12-31-19(23)4/h5,10,12-13,21H,1,6-9,11,14-16H2,2-4H3,(H,28,30)/t21-/m1/s1
• InChIKey: HFBCYYKBPGJWHC-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-methyl-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(3-methyl-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]furan-3-carboxamide
• 别名: N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.708598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0844283
• LogD (pH = 7.4): 2.8820465
• Log P: 3.4644437
• 摩尔折射率: 126.5894 cm^3
• 极化性: 47.539566 Å^3
• 极化表面积: 58.37 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: 4.34
• LOG S: -5.68
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6