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

• ChemBase编号: 693547
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H23N3O4S/c1-2-18(23)22-8-7-21(16-11-27(25,26)12-17(16)22)10-14-9-13-5-3-4-6-15(13)20-19(14)24/h3-6,9,16-17H,2,7-8,10-12H2,1H3,(H,20,24)/t16-,17+/m0/s1
• InChIKey: RYHYHHVXHUJMDA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10265095
• LogD (pH = 7.4): -0.025962168
• Log P: -0.024891082
• 摩尔折射率: 103.0282 cm^3
• 极化性: 40.05474 Å^3
• 极化表面积: 86.79 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: 1.04
• LOG S: -2.93
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3