(1R,5S,8S)-8-methoxy-3-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3-azabicyclo[3.2.1]octane

• ChemBase编号: 560464
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12c(N3CCC(N4C[C@@H]5[C@@H]([C@H](C4)CC5)OC)CC3)ncnc1sc(c2)C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C20H28N4OS/c1-13-9-17-19(21-12-22-20(17)26-13)23-7-5-16(6-8-23)24-10-14-3-4-15(11-24)18(14)25-2/h9,12,14-16,18H,3-8,10-11H2,1-2H3/t14-,15+,18+
• InChIKey: NIUPVZUYVXGWSY-HWWDLCQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3-azabicyclo[3.2.1]octane
• 别名: 4-{4-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]piperidin-1-yl}-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34232643
• LogD (pH = 7.4): 0.59874076
• Log P: 3.124498
• 摩尔折射率: 106.7706 cm^3
• 极化性: 40.92344 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.91
• LOG S: -3.39
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3