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

• ChemBase编号: 667189
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)OC)OC)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C19H28N2O5S/c1-13(2)10-20-7-8-21(17-12-27(23,24)11-16(17)20)19(22)15-6-5-14(25-3)9-18(15)26-4/h5-6,9,13,16-17H,7-8,10-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: RIDWYQFJYIJQCC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46508214
• LogD (pH = 7.4): 0.8201451
• Log P: 0.8272094
• 摩尔折射率: 102.5927 cm^3
• 极化性: 40.903217 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.63
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5