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

• ChemBase编号: 358607
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)N(C)C)CC2)CS(=O)(=O)C3)c(C2CC2)ocn1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncoc1C1CC1)N(C)C
• InChI: InChI=1S/C16H22N4O5S/c1-18(2)16(22)20-6-5-19(11-7-26(23,24)8-12(11)20)15(21)13-14(10-3-4-10)25-9-17-13/h9-12H,3-8H2,1-2H3/t11-,12+/m0/s1
• InChIKey: MTKPFVXBZFOBSS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-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-oxazole-4-carbonyl)-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-oxazol-4-yl)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): -1.8099781
• LogD (pH = 7.4): -1.8099779
• Log P: -1.8099779
• 摩尔折射率: 91.3439 cm^3
• 极化性: 35.73377 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: -1.49
• LOG S: -2.03
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2