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

• ChemBase编号: 640569
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c4c(nc(c3)C)ccc(c4)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C20H25N3O3S/c1-4-14-5-6-17-15(10-14)16(9-13(2)21-17)20(24)23-8-7-22(3)18-11-27(25,26)12-19(18)23/h5-6,9-10,18-19H,4,7-8,11-12H2,1-3H3/t18-,19+/m1/s1
• InChIKey: DDCZVYWKSKVOEY-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0360402
• LogD (pH = 7.4): 1.1437163
• Log P: 1.1452637
• 摩尔折射率: 104.0771 cm^3
• 极化性: 42.277603 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.1
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2