(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 432453
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: N1(C(=O)c2cnc(nc2)C)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H22FN3O/c1-12-7-14(3-6-19(12)21)15-8-17-4-5-18(9-15)24(17)20(25)16-10-22-13(2)23-11-16/h3,6-7,10-11,15,17-18H,4-5,8-9H2,1-2H3/t15-,17+,18-
• InChIKey: XKRRRGFQHWPPGI-VBUUOAMHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[(2-methyl-5-pyrimidinyl)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): 3.2072136
• LogD (pH = 7.4): 3.2072318
• Log P: 3.207232
• 摩尔折射率: 95.1431 cm^3
• 极化性: 35.59804 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.54
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2