propyl (4aR,7aS)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 489834
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OCCC)CCN([C@H]2C1)Cc1n(ccn1)CC
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1CC
• InChI: InChI=1S/C16H26N4O4S/c1-3-9-24-16(21)20-8-7-19(10-15-17-5-6-18(15)4-2)13-11-25(22,23)12-14(13)20/h5-6,13-14H,3-4,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KDEHCHIVEBNFNF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: propyl (4aR,7aS)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: propyl (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: propyl (4aR*,7aS*)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7382961
• LogD (pH = 7.4): -0.21473707
• Log P: -0.19765063
• 摩尔折射率: 92.6875 cm^3
• 极化性: 37.229088 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.76
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6