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

• ChemBase编号: 398206
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3ccccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C15H18N2O4S/c1-16-7-8-17(13-10-22(20,21)9-12(13)16)15(19)14(18)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1
• InChIKey: OIYVGHMSGOJPKE-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2588846
• LogD (pH = 7.4): -0.24230796
• Log P: -0.24209248
• 摩尔折射率: 80.8636 cm^3
• 极化性: 32.451496 Å^3
• 极化表面积: 74.76 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: -0.39
• LOG S: -2.53
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2