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

• ChemBase编号: 531376
• 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(cc(cc3)OC)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C20H28N2O4S/c1-14(2)7-8-21-9-10-22(19-13-27(24,25)12-18(19)21)20(23)17-6-5-16(26-4)11-15(17)3/h5-7,11,18-19H,8-10,12-13H2,1-4H3/t18-,19+/m1/s1
• InChIKey: FGFYJOHTNLALMJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-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-(4-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-(4-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): 1.5209992
• LogD (pH = 7.4): 1.6139219
• Log P: 1.615245
• 摩尔折射率: 106.5447 cm^3
• 极化性: 41.715786 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: 2.61
• LOG S: -4.29
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4