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

• ChemBase编号: 508399
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)CCCn1cncc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCCn1cncc1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c24-26(25)14-18-19(15-26)23(13-17-5-2-1-3-6-17)12-11-22(18)9-4-8-21-10-7-20-16-21/h1-3,5-7,10,16,18-19H,4,8-9,11-15H2/t18-,19+/m0/s1
• InChIKey: STJJZZFZWUMCTL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[3-(1H-imidazol-1-yl)propyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[3-(imidazol-1-yl)propyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[3-(1H-imidazol-1-yl)propyl]octahydrothieno[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): -1.0901918
• LogD (pH = 7.4): 0.35672826
• Log P: 0.50853974
• 摩尔折射率: 102.3989 cm^3
• 极化性: 40.839127 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -1.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6