(4aS,7aR)-1-(2,8-dimethylquinoline-3-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 519087
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc4c(c3)cccc4C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-5-4-6-14-9-15(13(2)20-18(12)14)19(23)22-8-7-21(3)16-10-26(24,25)11-17(16)22/h4-6,9,16-17H,7-8,10-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: GIDOWCKGDPQLAS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,8-dimethylquinoline-3-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,8-dimethylquinoline-3-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2,8-dimethyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}quinoline

理论计算性质

JChem

• 极化性: 40.437397 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61484766
• LogD (pH = 7.4): 0.6995189
• Log P: 0.700695
• 摩尔折射率: 99.4761 cm^3

Provided by Chembridge

• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.93