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

• ChemBase编号: 679388
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(OC)ccc3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C20H28N2O4S/c1-14(2)8-9-21-10-11-22(18-13-27(24,25)12-17(18)21)20(23)16-6-5-7-19(26-4)15(16)3/h5-8,17-18H,9-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: HRNWSNWADGKKHS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methoxy-2-methylbenzoyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methoxy-2-methylbenzoyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methoxy-2-methylbenzoyl)-4-(3-methyl-2-buten-1-yl)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): 1.5247293
• LogD (pH = 7.4): 1.6139798
• Log P: 1.615245
• 摩尔折射率: 106.5447 cm^3
• 极化性: 41.71711 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: 2.65
• LOG S: -4.33
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4