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

• ChemBase编号: 414715
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H27N5O2/c26-6-5-15-7-21-19-18(8-22-25(19)12-15)20(27)24-11-16-3-4-17(13-24)23(10-16)9-14-1-2-14/h7-8,12,14,16-17,26H,1-6,9-11,13H2/t16-,17-/m1/s1
• InChIKey: XGSGIMBQAMCBKP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5275288
• LogD (pH = 7.4): -0.9310435
• Log P: 0.6700595
• 摩尔折射率: 114.0298 cm^3
• 极化性: 39.07014 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: -1.49
• LOG S: -1.93
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5