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

• ChemBase编号: 341117
• 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]2N(C(=O)c3n(ncc3)CCC)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: CCCn1nccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C17H24N4O4S/c1-2-7-21-13(5-6-18-21)17(23)20-9-8-19(16(22)12-3-4-12)14-10-26(24,25)11-15(14)20/h5-6,12,14-15H,2-4,7-11H2,1H3/t14-,15+/m1/s1
• InChIKey: CLDUYSVSUUQESL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(1-propyl-1H-pyrazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(2-propylpyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1-propyl-1H-pyrazol-5-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): -0.86788327
• LogD (pH = 7.4): -0.8678693
• Log P: -0.86786914
• 摩尔折射率: 105.646 cm^3
• 极化性: 37.16368 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.73
• LOG S: -1.81
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4