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

• ChemBase编号: 352813
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(=O)n(c2c(c1)cccc2)C)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-3-21-8-9-22(18-13-26(24,25)12-17(18)21)11-15-10-14-6-4-5-7-16(14)20(2)19(15)23/h4-7,10,17-18H,3,8-9,11-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: JZQQKZDSTHFTMP-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7164552
• LogD (pH = 7.4): 0.2234944
• Log P: 0.26855275
• 摩尔折射率: 101.9946 cm^3
• 极化性: 40.339725 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3