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

• ChemBase编号: 431180
• 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)c3c4ncccc4ccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C19H23N3O3S/c1-2-9-21-10-11-22(17-13-26(24,25)12-16(17)21)19(23)15-7-3-5-14-6-4-8-20-18(14)15/h3-8,16-17H,2,9-13H2,1H3/t16-,17+/m1/s1
• InChIKey: OVHZGNKMVXWUEE-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64703804
• LogD (pH = 7.4): 0.93012524
• Log P: 0.9352338
• 摩尔折射率: 99.116 cm^3
• 极化性: 40.593468 Å^3
• 极化表面积: 70.58 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: 0
• Log P: -0.13
• LOG S: -3.12
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3