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

• ChemBase编号: 370437
• 分子式: C17H20FN5O3S
• 平均质量: 393.4358032
• 单一同位素质量: 393.12708875
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(F)ccc3)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H20FN5O3S/c18-12-2-1-3-13(6-12)21-17(24)23-5-4-22(8-14-7-19-11-20-14)15-9-27(25,26)10-16(15)23/h1-3,6-7,11,15-16H,4-5,8-10H2,(H,19,20)(H,21,24)/t15-,16+/m1/s1
• InChIKey: WVJVWCILLUEUIB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.567884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8699966
• LogD (pH = 7.4): -0.24564515
• Log P: -0.21804978
• 摩尔折射率: 97.645 cm^3
• 极化性: 37.83001 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.23
• LOG S: -3.18
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3