(4aR,7aS)-1-(2-methoxyethyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 674723
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(nc3)CCCC4)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H27N3O4S/c1-26-9-8-21-6-7-22(18-13-27(24,25)12-17(18)21)19(23)15-10-14-4-2-3-5-16(14)20-11-15/h10-11,17-18H,2-9,12-13H2,1H3/t17-,18+/m1/s1
• InChIKey: VRVMPDKTJRBSEY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1482529
• LogD (pH = 7.4): -0.041713975
• Log P: -0.040229
• 摩尔折射率: 101.8671 cm^3
• 极化性: 40.31043 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.35
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4