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

• ChemBase编号: 583592
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C3CC3)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H22N4O4S/c1-2-15(21)19-5-6-20(14-9-25(23,24)8-13(14)19)16(22)12-7-11(17-18-12)10-3-4-10/h7,10,13-14H,2-6,8-9H2,1H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: BXBYZJOWRZBKNP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-propionyloctahydrothieno[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): -1.0390863
• LogD (pH = 7.4): -1.0411892
• Log P: -1.0389695
• 摩尔折射率: 90.3758 cm^3
• 极化性: 35.338707 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: -1.43
• LOG S: -1.96
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3