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

• ChemBase编号: 681028
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)C)CCN([C@@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: CC(NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H23N5O3S/c1-10(2)17-14(20)19-6-5-18(7-13-15-3-4-16-13)11-8-23(21,22)9-12(11)19/h3-4,10-12H,5-9H2,1-2H3,(H,15,16)(H,17,20)/t11-,12+/m1/s1
• InChIKey: MLLSQFDPCLTKSO-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2495308
• LogD (pH = 7.4): -1.6385545
• Log P: -1.6132426
• 摩尔折射率: 84.8868 cm^3
• 极化性: 34.071148 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.02
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3