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

• ChemBase编号: 600001
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H26FN3O/c1-14-7-16(3-6-20(14)22)17-8-18-4-5-19(9-17)25(18)12-15-10-23-21(13-26-2)24-11-15/h3,6-7,10-11,17-19H,4-5,8-9,12-13H2,1-2H3/t17-,18+,19-
• InChIKey: BCWBMUCJDHSHGB-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-{[2-(methoxymethyl)-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): 0.6633972
• LogD (pH = 7.4): 2.4275846
• Log P: 3.6607966
• 摩尔折射率: 101.2674 cm^3
• 极化性: 38.642117 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.78
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5