(4aR,7aS)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 444453
• 分子式: C17H27N5O4S
• 平均质量: 397.49238
• 单一同位素质量: 397.17837537
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)C1CCCC1)N(C)C
• InChI: InChI=1S/C17H27N5O4S/c1-20(2)17(23)22-8-7-21(13-10-27(24,25)11-14(13)22)9-15-18-16(26-19-15)12-5-3-4-6-12/h12-14H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: QJCNZXXATZNXCL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13414507
• LogD (pH = 7.4): 0.13444994
• Log P: 0.13445383
• 摩尔折射率: 99.503 cm^3
• 极化性: 38.976944 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.1
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 3