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

• ChemBase编号: 841659
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C17H28N4O4S/c1-12(2)6-13-7-14(19-18-13)8-20-4-5-21(17(22)9-25-3)16-11-26(23,24)10-15(16)20/h7,12,15-16H,4-6,8-11H2,1-3H3,(H,18,19)/t15-,16+/m0/s1
• InChIKey: ALWHQZWSANJTRO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5704858
• LogD (pH = 7.4): -0.5663004
• Log P: -0.56624675
• 摩尔折射率: 98.3061 cm^3
• 极化性: 39.054123 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.34
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6