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

• ChemBase编号: 696632
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCn2nccc2C)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1nccc1C
• InChI: InChI=1S/C16H24N4O5S/c1-12-3-5-17-20(12)6-4-15(21)18-7-8-19(16(22)9-25-2)14-11-26(23,24)10-13(14)18/h3,5,13-14H,4,6-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: NPJSRXLBPCZQKP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(5-methylpyrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[3-(5-methyl-1H-pyrazol-1-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): -2.3645284
• LogD (pH = 7.4): -2.3641489
• Log P: -2.3641438
• 摩尔折射率: 104.2276 cm^3
• 极化性: 36.990444 Å^3
• 极化表面积: 101.81 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: -1.06
• LOG S: -2.41
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 5