(4aR,7aS)-1-methyl-4-[4-(2-oxopyrrolidin-1-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 624836
• 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)c3ccc(N4C(=O)CCC4)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H23N3O4S/c1-19-9-10-21(16-12-26(24,25)11-15(16)19)18(23)13-4-6-14(7-5-13)20-8-2-3-17(20)22/h4-7,15-16H,2-3,8-12H2,1H3/t15-,16+/m1/s1
• InChIKey: PAPFGGTUACTXGE-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8575688
• LogD (pH = 7.4): -0.77414614
• Log P: -0.7729718
• 摩尔折射率: 96.7963 cm^3
• 极化性: 38.186203 Å^3
• 极化表面积: 78.0 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: -0.81
• LOG S: -2.57
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2