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

• ChemBase编号: 454177
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3occc3)CCN([C@H]2C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccco1)C
• InChI: InChI=1S/C15H21N3O5S/c1-10(2)16-15(20)18-6-5-17(14(19)13-4-3-7-23-13)11-8-24(21,22)9-12(11)18/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: CMBYXVJSFZHOOE-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1510969
• LogD (pH = 7.4): -1.1510968
• Log P: -1.1510967
• 摩尔折射率: 85.325 cm^3
• 极化性: 33.689987 Å^3
• 极化表面积: 99.93 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.11
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 2