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

• ChemBase编号: 794793
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Nc3ccccc3)CCN2c2ncccn2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)Nc1ccccc1
• InChI: InChI=1S/C17H19N5O3S/c23-17(20-13-5-2-1-3-6-13)22-10-9-21(16-18-7-4-8-19-16)14-11-26(24,25)12-15(14)22/h1-8,14-15H,9-12H2,(H,20,23)/t14-,15+/m1/s1
• InChIKey: DDTPASYCZGJFTO-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59635323
• LogD (pH = 7.4): 0.59814584
• Log P: 0.59816915
• 摩尔折射率: 97.4922 cm^3
• 极化性: 37.277325 Å^3
• 极化表面积: 95.5 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: 0.9
• LOG S: -2.69
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2