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

• ChemBase编号: 816422
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)Cn1nc(cc1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)Cn1ccc(n1)C
• InChI: InChI=1S/C16H24N4O4S/c1-11(2)16(22)20-7-6-19(13-9-25(23,24)10-14(13)20)15(21)8-18-5-4-12(3)17-18/h4-5,11,13-14H,6-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: GFSQDANKJILFPI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[2-(3-methylpyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(3-methyl-1H-pyrazol-1-yl)acetyl]octahydrothieno[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): -1.2525902
• LogD (pH = 7.4): -1.2517153
• Log P: -1.2517041
• 摩尔折射率: 101.718 cm^3
• 极化性: 36.24563 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.03
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3