(4aR,7aS)-1-methyl-4-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 446475
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C18H21N3O4S/c1-11-4-3-5-12-16(11)19-8-13(17(12)22)18(23)21-7-6-20(2)14-9-26(24,25)10-15(14)21/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: XNVHAAXIACZHKL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 8-methyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.992768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29058394
• LogD (pH = 7.4): 0.22435085
• Log P: 0.31801447
• 摩尔折射率: 98.7421 cm^3
• 极化性: 38.067738 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1