(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(4-propylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 582370
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H26FN3O/c1-3-4-21-19(12-24-13-25-21)22(27)26-17-6-7-18(26)11-16(10-17)15-5-8-20(23)14(2)9-15/h5,8-9,12-13,16-18H,3-4,6-7,10-11H2,1-2H3/t16-,17+,18-
• InChIKey: LEOXFPDLBBDVKX-BCDXTJNWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(4-propylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(4-propylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[(4-propylpyrimidin-5-yl)carbonyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.076831
• LogD (pH = 7.4): 4.0768466
• Log P: 4.0768466
• 摩尔折射率: 104.3381 cm^3
• 极化性: 39.271942 Å^3
• 极化表面积: 46.09 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: 3.42
• LOG S: -4.8
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4