(4aS,7aR)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 745251
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C(C)C)CC2)CS(=O)(=O)C3)n(nc(c1)C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(nn1C)C)C(C)C
• InChI: InChI=1S/C16H24N4O4S/c1-10(2)15(21)19-5-6-20(14-9-25(23,24)8-13(14)19)16(22)12-7-11(3)17-18(12)4/h7,10,13-14H,5-6,8-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: GWCLUTUHQWFLNC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1522229
• LogD (pH = 7.4): -1.152105
• Log P: -1.1521034
• 摩尔折射率: 102.7671 cm^3
• 极化性: 35.971878 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.82
• LOG S: -1.64
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2