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

• ChemBase编号: 338240
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(NCCC4)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C18H25N3O3S/c1-2-20-8-9-21(17-12-25(23,24)11-16(17)20)18(22)14-5-6-15-13(10-14)4-3-7-19-15/h5-6,10,16-17,19H,2-4,7-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: DAAYEVPJUPHOGO-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04726463
• LogD (pH = 7.4): 0.20981444
• Log P: 0.21229202
• 摩尔折射率: 98.7751 cm^3
• 极化性: 38.017746 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.48
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2