(4aR,7aS)-1-(cyclopropylmethyl)-4-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 705245
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(C#CCCO)cc3)CCN2CC2CC2)C1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C21H28N2O3S/c24-12-2-1-3-17-4-6-18(7-5-17)13-22-10-11-23(14-19-8-9-19)21-16-27(25,26)15-20(21)22/h4-7,19-21,24H,2,8-16H2/t20-,21+/m0/s1
• InChIKey: NTODWMZWSBRHOX-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-(4-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.025680158
• LogD (pH = 7.4): 1.2256476
• Log P: 1.3173858
• 摩尔折射率: 104.7378 cm^3
• 极化性: 42.50055 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7