(1R,3S,5S)-8-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 663262
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: NCCc1nc(N2[C@@H]3CC[C@H]2C[C@H](C3)O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H24N4OS/c1-9-10(2)23-17-15(9)16(19-14(20-17)5-6-18)21-11-3-4-12(21)8-13(22)7-11/h11-13,22H,3-8,18H2,1-2H3/t11-,12+,13+
• InChIKey: QHYFYORFNGQACD-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24386667
• LogD (pH = 7.4): 0.90933007
• Log P: 2.8890457
• 摩尔折射率: 94.1438 cm^3
• 极化性: 35.895504 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.87
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3