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

• ChemBase编号: 827835
• 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(c3C)C)ccc(c4)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H25N3O3S/c1-12-5-6-16-15(9-12)19(13(2)14(3)21-16)20(24)23-8-7-22(4)17-10-27(25,26)11-18(17)23/h5-6,9,17-18H,7-8,10-11H2,1-4H3/t17-,18+/m1/s1
• InChIKey: HIDFSKJSLQRVBL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(2,3,6-trimethylquinoline-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(2,3,6-trimethylquinoline-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2,3,6-trimethyl-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): 1.0963488
• LogD (pH = 7.4): 1.21245
• Log P: 1.2141163
• 摩尔折射率: 104.5173 cm^3
• 极化性: 42.20071 Å^3
• 极化表面积: 70.58 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: 1.18
• LOG S: -3.03
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1