(4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 595931
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)NCC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C16H27N5O2S/c1-3-5-20-6-7-21(15-12-24(22,23)11-14(15)20)10-13-8-18-16(17-4-2)19-9-13/h8-9,14-15H,3-7,10-12H2,1-2H3,(H,17,18,19)/t14-,15+/m1/s1
• InChIKey: ZSMNPLUDPJPAIJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.00699
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.95164573
• LogD (pH = 7.4): -0.036257446
• Log P: 0.005845201
• 摩尔折射率: 96.4183 cm^3
• 极化性: 37.56055 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.06
• LOG S: -0.72
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6