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

• ChemBase编号: 669165
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2c(nc1)cc(cc2)O)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc2c(c1)ccc(c2)O
• InChI: InChI=1S/C17H21N3O3S/c1-19-4-5-20(17-11-24(22,23)10-16(17)19)9-12-6-13-2-3-14(21)7-15(13)18-8-12/h2-3,6-8,16-17,21H,4-5,9-11H2,1H3/t16-,17+/m1/s1
• InChIKey: MNNPOERZTOSJIY-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.776505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35505846
• LogD (pH = 7.4): 0.35334677
• Log P: 0.39574245
• 摩尔折射率: 91.4952 cm^3
• 极化性: 38.038788 Å^3
• 极化表面积: 73.74 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.24
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2