(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-8-azabicyclo[3.2.1]octane

• ChemBase编号: 384264
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C21H25FN4O/c1-13-8-14(2-5-18(13)22)15-9-16-3-4-17(10-15)26(16)21(27)19-12-25-7-6-23-11-20(25)24-19/h2,5,8,12,15-17,23H,3-4,6-7,9-11H2,1H3/t15-,16+,17-
• InChIKey: KCUIRUBQEMRXTK-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-8-azabicyclo[3.2.1]octane
• 别名: 2-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5656266
• LogD (pH = 7.4): 2.6141007
• Log P: 2.6749291
• 摩尔折射率: 101.9399 cm^3
• 极化性: 38.68469 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2