N-(4-{[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 447868
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(NC(=O)C)cc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-3-8-20-9-10-21(18-13-25(23,24)12-17(18)20)11-15-4-6-16(7-5-15)19-14(2)22/h4-7,17-18H,3,8-13H2,1-2H3,(H,19,22)/t17-,18+/m1/s1
• InChIKey: MYVMLYYUVDMAPM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(4aS,7aR)-6,6-dioxo-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(4aS,7aR)-6,6-dioxo-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5061973
• LogD (pH = 7.4): 0.589704
• Log P: 0.65869385
• 摩尔折射率: 99.7286 cm^3
• 极化性: 39.39493 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5