(1R,6S)-3-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 760542
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5/c1-24-16-6-7-17(24)13-25(11-9-16)20-12-18(14-2-4-15(21)5-3-14)23-19-8-10-22-26(19)20/h2-5,8,10,12,16-17H,6-7,9,11,13H2,1H3/t16-,17+/m0/s1
• InChIKey: BRZLGAJXXVLOLR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: 5-(4-fluorophenyl)-7-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.117955655
• LogD (pH = 7.4): 1.5161153
• Log P: 3.458496
• 摩尔折射率: 110.233 cm^3
• 极化性: 38.920845 Å^3
• 极化表面积: 36.67 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: 2.88
• LOG S: -3.21
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2