(4aS,7aR)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 495147
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)CC)CCN2Cc2ncccc2)C1
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O2S/c1-2-21-8-7-20-18(21)12-23-10-9-22(11-15-5-3-4-6-19-15)16-13-26(24,25)14-17(16)23/h3-8,16-17H,2,9-14H2,1H3/t16-,17+/m1/s1
• InChIKey: OFDRGCZDUCIUGO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.93322355
• LogD (pH = 7.4): -0.35313612
• Log P: -0.33489385
• 摩尔折射率: 99.4536 cm^3
• 极化性: 39.948235 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: 0.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5