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

• ChemBase编号: 650078
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(OC)ccc3)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H22N2O5S/c1-17-7-8-18(13-10-24(20,21)9-12(13)17)16(19)11-5-4-6-14(22-2)15(11)23-3/h4-6,12-13H,7-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: PKYRQCVHKJXRHW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dimethoxybenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dimethoxybenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dimethoxybenzoyl)-4-methyloctahydrothieno[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): -0.48668358
• LogD (pH = 7.4): -0.41804296
• Log P: -0.41709375
• 摩尔折射率: 88.8485 cm^3
• 极化性: 35.41018 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.17
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3