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

• ChemBase编号: 387476
• 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(CCN2Cc1cc2c(nc1)cc(cc2)O)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc2c(c1)ccc(c2)O
• InChI: InChI=1S/C19H25N3O3S/c1-2-5-21-6-7-22(19-13-26(24,25)12-18(19)21)11-14-8-15-3-4-16(23)9-17(15)20-10-14/h3-4,8-10,18-19,23H,2,5-7,11-13H2,1H3/t18-,19+/m1/s1
• InChIKey: RXZWZJZFMUUCNQ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.778017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18777402
• LogD (pH = 7.4): 1.2000072
• Log P: 1.2750728
• 摩尔折射率: 100.7678 cm^3
• 极化性: 41.723057 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.35
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4