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

• ChemBase编号: 488092
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)Cc2ccncc2)C1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C17H24N4O4S/c1-19(2)10-17(23)21-8-7-20(14-11-26(24,25)12-15(14)21)16(22)9-13-3-5-18-6-4-13/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VFRFVKGNBBVTIU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0301538
• LogD (pH = 7.4): -2.2437325
• Log P: -2.2208655
• 摩尔折射率: 95.5168 cm^3
• 极化性: 38.25998 Å^3
• 极化表面积: 90.89 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: 6
• 质子供体: 0
• Log P: -1.41
• LOG S: -0.78
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 4