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

• ChemBase编号: 764926
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NC(C)C)CCN([C@@H]2C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NC(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-4-14-5-6-15(19-9-14)10-21-7-8-22(18(23)20-13(2)3)17-12-26(24,25)11-16(17)21/h5-6,9,13,16-17H,4,7-8,10-12H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: GNCVOYIBBYPOSJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-[(5-ethylpyridin-2-yl)methyl]-6,6-dioxo-N-(propan-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-[(5-ethylpyridin-2-yl)methyl]-N-isopropyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-[(5-ethyl-2-pyridinyl)methyl]-N-isopropylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.657489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19755284
• LogD (pH = 7.4): 0.25309107
• Log P: 0.25385046
• 摩尔折射率: 99.5681 cm^3
• 极化性: 39.90632 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.55
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4