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

• ChemBase编号: 370898
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(CC(CN(C)C)(C)C)CCN2Cc2ncccc2)C1
• Canonical SMILES: CN(CC(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)(C)C)C
• InChI: InChI=1S/C19H32N4O2S/c1-19(2,14-21(3)4)15-23-10-9-22(11-16-7-5-6-8-20-16)17-12-26(24,25)13-18(17)23/h5-8,17-18H,9-15H2,1-4H3/t17-,18+/m1/s1
• InChIKey: AFJVABHRWSHUQZ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3995345
• LogD (pH = 7.4): -0.5180913
• Log P: 0.455732
• 摩尔折射率: 104.5577 cm^3
• 极化性: 42.503677 Å^3
• 极化表面积: 56.75 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: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: 0.4
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6