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

• ChemBase编号: 739697
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)NCC)CCCCC
• Canonical SMILES: CCCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C18H31N5O2S/c1-3-5-6-7-22-8-9-23(17-14-26(24,25)13-16(17)22)12-15-10-20-18(19-4-2)21-11-15/h10-11,16-17H,3-9,12-14H2,1-2H3,(H,19,20,21)/t16-,17+/m1/s1
• InChIKey: JTLSIASIPKPBLN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-pentyl-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-pentyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-pentylhexahydrothieno[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): -0.28328565
• LogD (pH = 7.4): 0.8238591
• Log P: 0.8949825
• 摩尔折射率: 105.6203 cm^3
• 极化性: 41.235638 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8