(4aR,7aS)-1-(2-methoxyethyl)-4-(quinolin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 524297
• 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(CCN2Cc1nc2c(cc1)cccc2)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H25N3O3S/c1-25-11-10-21-8-9-22(19-14-26(23,24)13-18(19)21)12-16-7-6-15-4-2-3-5-17(15)20-16/h2-7,18-19H,8-14H2,1H3/t18-,19+/m1/s1
• InChIKey: YIFMDYKIDNAMTK-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22193548
• LogD (pH = 7.4): 0.72173023
• Log P: 0.73380417
• 摩尔折射率: 100.0356 cm^3
• 极化性: 41.814537 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -0.9
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5