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

• ChemBase编号: 401577
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(n[nH]3)C3CC3)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C1CC1)C1CC1
• InChI: InChI=1S/C17H22N4O4S/c22-16(11-3-4-11)20-5-6-21(15-9-26(24,25)8-14(15)20)17(23)13-7-12(18-19-13)10-1-2-10/h7,10-11,14-15H,1-6,8-9H2,(H,18,19)/t14-,15+/m1/s1
• InChIKey: HGXVGWRYCPWCLH-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.679812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9598262
• LogD (pH = 7.4): -0.9619288
• Log P: -0.95970917
• 摩尔折射率: 93.1481 cm^3
• 极化性: 36.45488 Å^3
• 极化表面积: 103.44 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: 1
• Log P: -1.59
• LOG S: -1.91
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3