(1R,3S,5S)-8-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 725763
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c12c(N3[C@H]4C[C@@H](C[C@@H]3CC4)O)ncnc1sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C16H21N3OS/c1-3-13-9(2)21-16-14(13)15(17-8-18-16)19-10-4-5-11(19)7-12(20)6-10/h8,10-12,20H,3-7H2,1-2H3/t10-,11+,12+
• InChIKey: OVCMBXVDZRZHSK-GDNZZTSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4369433
• LogD (pH = 7.4): 3.4428895
• Log P: 3.4429657
• 摩尔折射率: 86.0613 cm^3
• 极化性: 32.60609 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.72
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2