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

• ChemBase编号: 731845
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(no1)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C1CC1)N(C)C
• InChI: InChI=1S/C16H22N4O5S/c1-18(2)16(22)20-6-5-19(12-8-26(23,24)9-13(12)20)15(21)14-7-11(17-25-14)10-3-4-10/h7,10,12-13H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: RFCMRIPMOYDSDU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(3-cyclopropyl-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-cyclopropyl-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): -1.565338
• LogD (pH = 7.4): -1.5653374
• Log P: -1.5653374
• 摩尔折射率: 91.9736 cm^3
• 极化性: 35.734577 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: -1.73
• LOG S: -1.82
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2