(4aR,7aS)-6,6-dioxo-N-[4-(1H-pyrazol-5-yl)phenyl]-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 489254
• 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(c4[nH]ncc4)cc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C16H19N5O3S/c22-16(21-8-7-17-14-9-25(23,24)10-15(14)21)19-12-3-1-11(2-4-12)13-5-6-18-20-13/h1-6,14-15,17H,7-10H2,(H,18,20)(H,19,22)/t14-,15+/m0/s1
• InChIKey: DNPWWBCPEVMWOU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-6,6-dioxo-N-[4-(1H-pyrazol-5-yl)phenyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-6,6-dioxo-N-[4-(2H-pyrazol-3-yl)phenyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N-[4-(1H-pyrazol-5-yl)phenyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.062771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2820977
• LogD (pH = 7.4): -0.58268535
• Log P: -0.55986416
• 摩尔折射率: 93.7898 cm^3
• 极化性: 37.556313 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 0.07
• LOG S: -3.21
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2