(4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(5-fluoropentyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 709489
• 分子式: C15H28FN3O3S
• 平均质量: 349.4645232
• 单一同位素质量: 349.18354099
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)CCCCCF
• Canonical SMILES: FCCCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C15H28FN3O3S/c1-17(2)10-15(20)19-9-8-18(7-5-3-4-6-16)13-11-23(21,22)12-14(13)19/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: RCEYFSVDKMIWRU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(5-fluoropentyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(5-fluoropentyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(5-fluoropentyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7540693
• LogD (pH = 7.4): -0.86802936
• Log P: -0.84154636
• 摩尔折射率: 87.3918 cm^3
• 极化性: 35.106377 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.32
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7