(1R,5S,8S)-8-methoxy-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3-azabicyclo[3.2.1]octane

• ChemBase编号: 430722
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)c2c(nc(n1)C)scc2
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C15H19N3OS/c1-9-16-14(12-5-6-20-15(12)17-9)18-7-10-3-4-11(8-18)13(10)19-2/h5-6,10-11,13H,3-4,7-8H2,1-2H3/t10-,11+,13+
• InChIKey: CWFQYMFRVFQRGH-PJXYFTJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3-azabicyclo[3.2.1]octane
• 别名: 4-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8959804
• LogD (pH = 7.4): 3.0020058
• Log P: 3.0035439
• 摩尔折射率: 80.8876 cm^3
• 极化性: 30.92596 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.14
• LOG S: -3.14
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2