(4aR,7aS)-1-methyl-4-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 392041
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)n(c4c3cccc4)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H21N3O4S/c1-19-7-8-21(16-11-26(24,25)10-15(16)19)18(23)13-9-17(22)20(2)14-6-4-3-5-12(13)14/h3-6,9,15-16H,7-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DXULPBBAVGRBHZ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88689595
• LogD (pH = 7.4): -0.7818031
• Log P: -0.78028435
• 摩尔折射率: 97.0022 cm^3
• 极化性: 38.213673 Å^3
• 极化表面积: 78.0 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: 0
• Log P: -0.1
• LOG S: -3.16
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 1