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

• ChemBase编号: 635443
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)N(C)C)CCCc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C19H29N3O3S/c1-20(2)19(23)13-22-12-11-21(17-14-26(24,25)15-18(17)22)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: FSIFIHIZOVBFFG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41222322
• LogD (pH = 7.4): 0.36471692
• Log P: 0.3932758
• 摩尔折射率: 102.6492 cm^3
• 极化性: 41.17478 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6