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

• ChemBase编号: 614634
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(n[nH]c3)c3ccccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H24N4O3S/c1-2-8-22-9-10-23(17-13-27(25,26)12-16(17)22)19(24)15-11-20-21-18(15)14-6-4-3-5-7-14/h3-7,11,16-17H,2,8-10,12-13H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: VPLXPWRHWXMGBS-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7696495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8370438
• LogD (pH = 7.4): 1.1097834
• Log P: 1.1148388
• 摩尔折射率: 103.6463 cm^3
• 极化性: 41.742683 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.9
• LOG S: -2.8
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4