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

• ChemBase编号: 672358
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(OC)cccc3C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C)C
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)10-20-8-9-21(16-12-26(23,24)11-15(16)20)19(22)18-14(3)6-5-7-17(18)25-4/h5-7,13,15-16H,8-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: JTGRMTRZEKGZDC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxy-6-methylbenzoyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxy-6-methylbenzoyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-(2-methoxy-6-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): 1.1268293
• LogD (pH = 7.4): 1.4909682
• Log P: 1.4983021
• 摩尔折射率: 101.1707 cm^3
• 极化性: 40.126503 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4