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

• ChemBase编号: 577476
• 分子式: C21H27FN4
• 平均质量: 354.4642832
• 单一同位素质量: 354.2219751
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1cc(ccc1F)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C21H27FN4/c1-14-8-15(2-5-21(14)22)16-9-18-3-4-19(10-16)25(18)13-17-11-20-12-23-6-7-26(20)24-17/h2,5,8,11,16,18-19,23H,3-4,6-7,9-10,12-13H2,1H3/t16-,18+,19-
• InChIKey: YJHNSJRKHUJSKB-GGPHIMKMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4538854
• LogD (pH = 7.4): 1.9609942
• Log P: 3.1834438
• 摩尔折射率: 113.063 cm^3
• 极化性: 39.104755 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.37
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3