2-{5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 464227
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28N4O2/c27-21-7-2-1-6-18(21)19-10-20(24-23-19)22(28)26-13-16-8-9-17(14-26)25(12-16)11-15-4-3-5-15/h1-2,6-7,10,15-17,27H,3-5,8-9,11-14H2,(H,23,24)/t16-,17-/m1/s1
• InChIKey: FFLLGMJHAHZORF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.642391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39225638
• LogD (pH = 7.4): 1.1218138
• Log P: 2.031781
• 摩尔折射率: 109.6543 cm^3
• 极化性: 42.974678 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.57
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4