2-{3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 700272
• 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)CCO)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnn2c1ncc(c2)CCO
• InChI: InChI=1S/C19H27N5O2/c1-2-6-22-10-15-3-4-16(22)13-23(11-15)19(26)17-9-21-24-12-14(5-7-25)8-20-18(17)24/h8-9,12,15-16,25H,2-7,10-11,13H2,1H3/t15-,16-/m1/s1
• InChIKey: BGUYWOGNYZPHOK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(3-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

Provided by Chembridge

• LOG S: -1.99
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.32

JChem

• 摩尔折射率: 111.3604 cm^3
• 极化性: 37.95488 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
• Acid pKa: 15.726032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.346624
• LogD (pH = 7.4): -0.68782437
• Log P: 0.76881254