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

• ChemBase编号: 580791
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(C)C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: CN(CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C16H24N4O3S/c1-18(2)10-16(21)20-8-7-19(9-13-5-3-4-6-17-13)14-11-24(22,23)12-15(14)20/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: KSDPRBDOYGRTQF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(dimethylamino)acetyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(dimethylamino)acetyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylmethyl)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): -2.1946557
• LogD (pH = 7.4): -1.4976586
• Log P: -1.4761546
• 摩尔折射率: 90.6141 cm^3
• 极化性: 36.691494 Å^3
• 极化表面积: 73.82 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: -0.92
• LOG S: -0.99
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4