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

• ChemBase编号: 724962
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1oc(nn1)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C1CC1)N(C)C
• InChI: InChI=1S/C15H23N5O4S/c1-18(2)15(21)20-6-5-19(11-8-25(22,23)9-12(11)20)7-13-16-17-14(24-13)10-3-4-10/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: PTLFAOYDTOUNNY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-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-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(5-cyclopropyl-1,3,4-oxadiazol-2-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): -2.1619947
• LogD (pH = 7.4): -2.1602018
• Log P: -2.160179
• 摩尔折射率: 90.4268 cm^3
• 极化性: 35.32891 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: -0.34
• LOG S: -2.91
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 3