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

• ChemBase编号: 551215
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C
• InChI: InChI=1S/C14H24N4O2S/c1-3-5-17-7-8-18(9-14-15-4-6-16(14)2)13-11-21(19,20)10-12(13)17/h4,6,12-13H,3,5,7-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MGPIWXLNIYMWQF-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7469023
• LogD (pH = 7.4): -0.45673236
• Log P: -0.40064403
• 摩尔折射率: 82.0441 cm^3
• 极化性: 33.103634 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -0.61
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4