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

• ChemBase编号: 480341
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3ccc(n4cncc4)cc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H19N5O3S/c22-16(21-8-6-18-14-9-25(23,24)10-15(14)21)19-12-1-3-13(4-2-12)20-7-5-17-11-20/h1-5,7,11,14-15,18H,6,8-10H2,(H,19,22)/t14-,15+/m0/s1
• InChIKey: ULEBBFOWRHGYKL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8655124
• LogD (pH = 7.4): -0.7234683
• Log P: -0.66811013
• 摩尔折射率: 103.0371 cm^3
• 极化性: 36.911972 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.48
• LOG S: -2.73
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 2