1-{4-[(4aR,8aS)-1-(quinoxaline-6-carbonyl)-decahydro-1,6-naphthyridine-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 783090
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)c4cc5nccnc5cc4)CCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1csc(c1)C(=O)C)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C24H24N4O3S/c1-15(29)22-12-18(14-32-22)23(30)27-10-6-21-17(13-27)3-2-9-28(21)24(31)16-4-5-19-20(11-16)26-8-7-25-19/h4-5,7-8,11-12,14,17,21H,2-3,6,9-10,13H2,1H3/t17-,21+/m1/s1
• InChIKey: GIXGXIGGGHKMJW-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4aR,8aS)-1-(quinoxaline-6-carbonyl)-decahydro-1,6-naphthyridine-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4aR,8aS)-1-(quinoxaline-6-carbonyl)-octahydro-1,6-naphthyridine-6-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[(4aR*,8aS*)-1-(6-quinoxalinylcarbonyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763549
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6258162
• LogD (pH = 7.4): 1.6258337
• Log P: 1.625834
• 摩尔折射率: 121.2935 cm^3
• 极化性: 47.01952 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -4.44
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3