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

• ChemBase编号: 331341
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H25FN4O/c1-3-23-21-24-11-16(12-25-21)20(27)26-17-5-6-18(26)10-15(9-17)14-4-7-19(22)13(2)8-14/h4,7-8,11-12,15,17-18H,3,5-6,9-10H2,1-2H3,(H,23,24,25)/t15-,17+,18-
• InChIKey: GBSFOZPXRDAITR-VBUUOAMHSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.3162365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3086574
• LogD (pH = 7.4): 3.308743
• Log P: 3.3087442
• 摩尔折射率: 105.4071 cm^3
• 极化性: 38.65943 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4