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

• ChemBase编号: 429032
• 分子式: C16H23ClN2O3S
• 平均质量: 358.88342
• 单一同位素质量: 358.11179129
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)O)Cl)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H23ClN2O3S/c1-2-5-18-6-7-19(15-11-23(21,22)10-14(15)18)9-12-3-4-16(20)13(17)8-12/h3-4,8,14-15,20H,2,5-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: XAKKIHMSRXNKOR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-chloro-4-hydroxyphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-chloro-4-hydroxyphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-chloro-4-{[(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: 7.94333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65168947
• LogD (pH = 7.4): 1.5547111
• Log P: 1.5467395
• 摩尔折射率: 91.6513 cm^3
• 极化性: 37.02721 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: 1.23
• LOG S: -1.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4