(4aS,7aR)-1-[4-(hydroxymethyl)benzoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 377582
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)CO)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C19H26N2O4S/c1-14(2)7-8-20-9-10-21(18-13-26(24,25)12-17(18)20)19(23)16-5-3-15(11-22)4-6-16/h3-7,17-18,22H,8-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: MIVVLKPKWFUZTO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[4-(hydroxymethyl)benzoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[4-(hydroxymethyl)benzoyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.890855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40053308
• LogD (pH = 7.4): 0.49086288
• Log P: 0.4921451
• 摩尔折射率: 101.8562 cm^3
• 极化性: 39.89234 Å^3
• 极化表面积: 77.92 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: 0.44
• LOG S: -2.33
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4