(4aR,7aS)-1-(3,5-dichloro-4-methylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 783146
• 分子式: C14H16Cl2N2O3S
• 平均质量: 363.25944
• 单一同位素质量: 362.02586874
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3cc(c(c(c3)Cl)C)Cl)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C14H16Cl2N2O3S/c1-8-10(15)4-9(5-11(8)16)14(19)18-3-2-17-12-6-22(20,21)7-13(12)18/h4-5,12-13,17H,2-3,6-7H2,1H3/t12-,13+/m0/s1
• InChIKey: KILNAMSKUOXLNW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3,5-dichloro-4-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3,5-dichloro-4-methylbenzoyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3,5-dichloro-4-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5121255
• LogD (pH = 7.4): 1.2137417
• Log P: 1.2367116
• 摩尔折射率: 85.2782 cm^3
• 极化性: 34.101196 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1