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

• ChemBase编号: 705331
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C3CCCC3)CCN2C(=O)c2nn(cc2)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(n1)C)C1CCCC1
• InChI: InChI=1S/C17H24N4O4S/c1-19-7-6-13(18-19)17(23)21-9-8-20(16(22)12-4-2-3-5-12)14-10-26(24,25)11-15(14)21/h6-7,12,14-15H,2-5,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: ZPJZVYKUBHXXMI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopentanecarbonyl-4-(1-methyl-1H-pyrazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopentanecarbonyl-4-(1-methylpyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopentylcarbonyl)-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): -0.39221555
• LogD (pH = 7.4): -0.392213
• Log P: -0.39221296
• 摩尔折射率: 105.3259 cm^3
• 极化性: 37.166225 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: -1.67
• LOG S: -1.86
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2