(4aS,7aR)-1-[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 700304
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1[nH]c2c(c(=O)c1)cc(cc2C)C)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(=O)c2c([nH]1)c(C)cc(c2)C
• InChI: InChI=1S/C20H27N3O3S/c1-4-22-5-6-23(18-12-27(25,26)11-17(18)22)10-15-9-19(24)16-8-13(2)7-14(3)20(16)21-15/h7-9,17-18H,4-6,10-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: CYFNDZLMFZECFZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-6,8-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.452736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.426373
• LogD (pH = 7.4): 1.8159992
• Log P: 1.8245004
• 摩尔折射率: 109.9316 cm^3
• 极化性: 41.94753 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.74
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3