(2R,3R,6R)-3-(4-fluorophenyl)-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 671568
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C22H22FN5O/c23-16-4-2-14(3-5-16)17-13-27(20-15-6-10-26(11-7-15)21(17)20)22(29)18-12-19-24-8-1-9-28(19)25-18/h1-5,8-9,12,15,17,20-21H,6-7,10-11,13H2/t17-,20+,21+/m0/s1
• InChIKey: WJKVDEDEVMWPBH-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15665947
• LogD (pH = 7.4): 1.8833163
• Log P: 2.4164958
• 摩尔折射率: 117.5381 cm^3
• 极化性: 40.413074 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.0
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2