2-[(4aR,7aS)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 761141
• 分子式: C16H30N4O5S
• 平均质量: 390.4982
• 单一同位素质量: 390.19369108
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(CCOC)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: COCCN(CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C)C
• InChI: InChI=1S/C16H30N4O5S/c1-17(2)15(21)10-19-5-6-20(14-12-26(23,24)11-13(14)19)16(22)9-18(3)7-8-25-4/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1
• InChIKey: VLMQKGDMQZRVRN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[N-(2-methoxyethyl)-N-methylglycyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.4820352
• LogD (pH = 7.4): -3.0041356
• Log P: -2.9930098
• 摩尔折射率: 97.4243 cm^3
• 极化性: 39.184128 Å^3
• 极化表面积: 90.47 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: 7
• 质子供体: 0
• Log P: -1.83
• LOG S: -1.79
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 7