(4aS,7aR)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 590146
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3Cc4c(C3)cccc4)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H25N3O4S/c22-8-7-20-5-6-21(17-13-26(24,25)12-16(17)20)18(23)11-19-9-14-3-1-2-4-15(14)10-19/h1-4,16-17,22H,5-13H2/t16-,17+/m1/s1
• InChIKey: WNXRUGMDHTWTGF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(1,3-dihydro-2H-isoindol-2-ylacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4008696
• LogD (pH = 7.4): -1.280533
• Log P: -1.2788287
• 摩尔折射率: 98.1401 cm^3
• 极化性: 39.323223 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4