(4aR,7aS)-1-acetyl-4-(2-methoxy-3-methylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 589090
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(ccc3)C)OC)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C17H22N2O5S/c1-11-5-4-6-13(16(11)24-3)17(21)19-8-7-18(12(2)20)14-9-25(22,23)10-15(14)19/h4-6,14-15H,7-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ZVSZTJWSEQZLAG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5191069
• LogD (pH = 7.4): -0.51910675
• Log P: -0.51910675
• 摩尔折射率: 91.6977 cm^3
• 极化性: 36.199352 Å^3
• 极化表面积: 83.99 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: -0.18
• LOG S: -3.03
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 2