2-[(4aR,7aS)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 665355
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc4n(c3)cccc4)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CN(C(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C18H25N5O3S/c1-20(2)18(24)11-22-8-7-21(15-12-27(25,26)13-16(15)22)9-14-10-23-6-4-3-5-17(23)19-14/h3-6,10,15-16H,7-9,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JNXMVNFZAAAGDA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0686529
• LogD (pH = 7.4): -1.4878192
• Log P: -1.4721786
• 摩尔折射率: 102.6494 cm^3
• 极化性: 40.55236 Å^3
• 极化表面积: 78.23 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: 0
• Log P: -0.79
• LOG S: -2.69
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 4