(4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 475672
• 分子式: C16H23N3O5S2
• 平均质量: 401.50092
• 单一同位素质量: 401.10791285
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCc2c(ncs2)C)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C16H23N3O5S2/c1-11-14(25-10-17-11)3-4-15(20)18-5-6-19(16(21)7-24-2)13-9-26(22,23)8-12(13)18/h10,12-13H,3-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: LESOVEACRCCFRQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766462
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7019755
• LogD (pH = 7.4): -1.7016462
• Log P: -1.701642
• 摩尔折射率: 95.0371 cm^3
• 极化性: 37.988556 Å^3
• 极化表面积: 96.88 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: -0.87
• LOG S: -2.69
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 5