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

• ChemBase编号: 399941
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccccc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)Nc1ccccc1
• InChI: InChI=1S/C18H23N5O3S/c1-13-15(20-12-19-13)9-22-7-8-23(17-11-27(25,26)10-16(17)22)18(24)21-14-5-3-2-4-6-14/h2-6,12,16-17H,7-11H2,1H3,(H,19,20)(H,21,24)/t16-,17+/m1/s1
• InChIKey: DLBOLCPVCYVBGR-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.293045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1544158
• LogD (pH = 7.4): -0.43589205
• Log P: -0.3908523
• 摩尔折射率: 102.4198 cm^3
• 极化性: 39.851177 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: -0.16
• LOG S: -3.21
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3