(4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 726026
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(O)ccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)O
• InChI: InChI=1S/C16H24N2O3S/c1-2-6-17-7-8-18(10-13-4-3-5-14(19)9-13)16-12-22(20,21)11-15(16)17/h3-5,9,15-16,19H,2,6-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: HFLCGGFURXYDRO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.416729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.007237546
• LogD (pH = 7.4): 1.0525057
• Log P: 1.1174182
• 摩尔折射率: 86.8465 cm^3
• 极化性: 35.11705 Å^3
• 极化表面积: 60.85 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: 0.67
• LOG S: -0.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4