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

• ChemBase编号: 634308
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H28N2O3S/c1-15(2)8-9-21-10-11-22(20-14-26(24,25)13-19(20)21)12-17-4-6-18(7-5-17)16(3)23/h4-8,19-20H,9-14H2,1-3H3/t19-,20+/m1/s1
• InChIKey: MPWQECAJZLAJPX-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.086912
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1456531
• LogD (pH = 7.4): 1.4547614
• Log P: 1.4605467
• 摩尔折射率: 105.114 cm^3
• 极化性: 41.684242 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.4
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5