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

• ChemBase编号: 495430
• 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)c3cc(n[nH]3)c3ccccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H24N4O3S/c1-2-8-22-9-10-23(18-13-27(25,26)12-17(18)22)19(24)16-11-15(20-21-16)14-6-4-3-5-7-14/h3-7,11,17-18H,2,8-10,12-13H2,1H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: AYHLESXFBYSBBW-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.369383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8271502
• LogD (pH = 7.4): 1.0269793
• Log P: 1.0348399
• 摩尔折射率: 103.5238 cm^3
• 极化性: 41.74295 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: 0.58
• LOG S: -2.53
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4