(1R,3S,5S)-8-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 658130
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O)CC
• InChI: InChI=1S/C19H27N5O2/c1-3-22(4-2)11-13-9-20-18-17(10-21-23(18)12-13)19(26)24-14-5-6-15(24)8-16(25)7-14/h9-10,12,14-16,25H,3-8,11H2,1-2H3/t14-,15+,16+
• InChIKey: JCMRESSHJXBIRV-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3752224
• LogD (pH = 7.4): -0.6147935
• Log P: 0.44936892
• 摩尔折射率: 111.291 cm^3
• 极化性: 38.028893 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.89
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5