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

• ChemBase编号: 702443
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCN3C(=O)c4c(C3)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-19-8-9-21(16-12-26(24,25)11-15(16)19)17(22)6-7-20-10-13-4-2-3-5-14(13)18(20)23/h2-5,15-16H,6-12H2,1H3/t15-,16+/m1/s1
• InChIKey: QOBADPBZYZRRSB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{3-[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1072434
• LogD (pH = 7.4): -0.9967261
• Log P: -0.9951184
• 摩尔折射率: 96.8763 cm^3
• 极化性: 38.19558 Å^3
• 极化表面积: 78.0 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: -0.7
• LOG S: -2.66
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3