(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[6-(methoxymethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 467919
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(c2cc(ncn2)COC)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: COCc1ncnc(c1)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H24FN3O/c1-13-7-14(3-6-19(13)21)15-8-17-4-5-18(9-15)24(17)20-10-16(11-25-2)22-12-23-20/h3,6-7,10,12,15,17-18H,4-5,8-9,11H2,1-2H3/t15-,17+,18-
• InChIKey: DSWRCCNDOHHHIK-VBUUOAMHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[6-(methoxymethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[6-(methoxymethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[6-(methoxymethyl)pyrimidin-4-yl]-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): 4.150914
• LogD (pH = 7.4): 4.1619864
• Log P: 4.1621294
• 摩尔折射率: 97.4339 cm^3
• 极化性: 36.41787 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.12
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4