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

• ChemBase编号: 586779
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(nc3)cccc4)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H21N3O4S/c1-2-18(23)21-7-8-22(17-12-27(25,26)11-16(17)21)19(24)14-9-13-5-3-4-6-15(13)20-10-14/h3-6,9-10,16-17H,2,7-8,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: OVEULOZSYPNGOE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-(quinoline-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-(quinoline-3-carbonyl)-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]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.018007671
• LogD (pH = 7.4): -0.016683308
• Log P: -0.016666394
• 摩尔折射率: 98.7415 cm^3
• 极化性: 40.294277 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.49
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2