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

• ChemBase编号: 564728
• 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]2[C@H](N(C(=O)N(CC)CC)CCN2C(=O)c2noc(c2)C)C1
• Canonical SMILES: CCN(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)C)CC
• InChI: InChI=1S/C16H24N4O5S/c1-4-18(5-2)16(22)20-7-6-19(13-9-26(23,24)10-14(13)20)15(21)12-8-11(3)25-17-12/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PWWHYAYGUYEBNV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.0974773
• Log P: -1.0974773
• 摩尔折射率: 94.3803 cm^3
• 极化性: 36.441372 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0974777

Provided by Chembridge

• Log P: -1.06
• LOG S: -2.41
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0