(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-8-azabicyclo[3.2.1]octane

• ChemBase编号: 405549
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H28FN3O/c1-15-9-17(3-6-21(15)23)18-10-19-4-5-20(11-18)26(19)14-16-12-24-22(25-13-16)7-8-27-2/h3,6,9,12-13,18-20H,4-5,7-8,10-11,14H2,1-2H3/t18-,19+,20-
• InChIKey: AZWODWNEZOJOPS-ACDBMABISA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78383994
• LogD (pH = 7.4): 2.5302541
• Log P: 3.851577
• 摩尔折射率: 105.9668 cm^3
• 极化性: 40.408516 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.03
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6