(4aS,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 367391
• 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)C(C)C)CCN([C@H]2C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)C(C)C)cc(c1)OC
• InChI: InChI=1S/C19H28N2O5S/c1-13(2)19(22)21-6-5-20(17-11-27(23,24)12-18(17)21)10-14-7-15(25-3)9-16(8-14)26-4/h7-9,13,17-18H,5-6,10-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: MKJIKMLGFYWFMQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethoxybenzyl)-4-isobutyryloctahydrothieno[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): 0.6593945
• LogD (pH = 7.4): 0.69623655
• Log P: 0.69672704
• 摩尔折射率: 101.992 cm^3
• 极化性: 41.109787 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: 1.17
• LOG S: -3.09
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5