(4aS,7aR)-1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 707545
• 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)c3nn(cc3)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(n1)C)C
• InChI: InChI=1S/C16H24N4O4S/c1-11(2)8-15(21)19-6-7-20(14-10-25(23,24)9-13(14)19)16(22)12-4-5-18(3)17-12/h4-5,11,13-14H,6-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: RFYRLDIZPADDPH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(1-methylpyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]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): -0.6290246
• LogD (pH = 7.4): -0.62902296
• Log P: -0.6290229
• 摩尔折射率: 102.5012 cm^3
• 极化性: 36.04997 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: -1.75
• LOG S: -1.7
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3