(4aS,7aR)-1-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 681972
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C19H23N3O4S/c1-12-4-5-15-13(8-12)18(23)14(9-21(15)3)19(24)22-7-6-20(2)16-10-27(25,26)11-17(16)22/h4-5,8-9,16-17H,6-7,10-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: QWBXTANFRKQVKR-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12784521
• LogD (pH = 7.4): 0.15360832
• Log P: 0.15394688
• 摩尔折射率: 102.9769 cm^3
• 极化性: 39.899952 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.25
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 1