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

• ChemBase编号: 439109
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)NCCC)C1
• Canonical SMILES: CCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C14H21N5O3S/c1-2-4-17-14(20)19-8-7-18(13-15-5-3-6-16-13)11-9-23(21,22)10-12(11)19/h3,5-6,11-12H,2,4,7-10H2,1H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: GYXYKJKZJQDJDP-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.521003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5418851
• LogD (pH = 7.4): -0.5400919
• Log P: -0.5400689
• 摩尔折射率: 85.2064 cm^3
• 极化性: 33.262497 Å^3
• 极化表面积: 95.5 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: 1
• Log P: 0.86
• LOG S: -2.41
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3