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

• ChemBase编号: 688537
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C16H25N5O3S/c1-3-15(22)21-6-5-20(13-10-25(23,24)11-14(13)21)9-12-7-18-16(17-4-2)19-8-12/h7-8,13-14H,3-6,9-11H2,1-2H3,(H,17,18,19)/t13-,14+/m0/s1
• InChIKey: LCGJWIIQNKTNJG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-propanoyl-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-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[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): -0.96155727
• LogD (pH = 7.4): -0.9462536
• Log P: -0.94605494
• 摩尔折射率: 96.0438 cm^3
• 极化性: 37.29007 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.88
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5