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

• ChemBase编号: 403091
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(no1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C(C)C)N(C)C
• InChI: InChI=1S/C16H24N4O5S/c1-10(2)11-7-14(25-17-11)15(21)19-5-6-20(16(22)18(3)4)13-9-26(23,24)8-12(13)19/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: OVKZEAIMDQOYCQ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1016122
• LogD (pH = 7.4): -1.1016115
• Log P: -1.1016115
• 摩尔折射率: 93.7758 cm^3
• 极化性: 36.43825 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.45
• LOG S: -2.08
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2