2-[(4aR,7aS)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 775211
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(nc[nH]3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CN(C(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C15H25N5O3S/c1-11-12(17-10-16-11)6-19-4-5-20(7-15(21)18(2)3)14-9-24(22,23)8-13(14)19/h10,13-14H,4-9H2,1-3H3,(H,16,17)/t13-,14+/m0/s1
• InChIKey: LKEQSRKJLSHSKZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: N,N-dimethyl-2-[(4aR*,7aS*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2571733
• LogD (pH = 7.4): -2.4538445
• Log P: -2.4070528
• 摩尔折射率: 90.717 cm^3
• 极化性: 36.20158 Å^3
• 极化表面积: 89.61 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: 6
• 质子供体: 1
• Log P: -1.84
• LOG S: -1.53
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4