(4aR,7aS)-1-(2-methoxyacetyl)-4-{[4-(propan-2-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 333609
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-14(2)16-6-4-15(5-7-16)10-20-8-9-21(19(22)11-25-3)18-13-26(23,24)12-17(18)20/h4-7,14,17-18H,8-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: NIAAPIFOAFIHLL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[4-(propan-2-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-isopropylphenyl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-isopropylbenzyl)-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7283916
• LogD (pH = 7.4): 0.8378449
• Log P: 0.83943504
• 摩尔折射率: 100.5084 cm^3
• 极化性: 40.348675 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.48
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5