4-{5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 860249
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H22N4O2/c1-21-13-4-5-14(21)11-22(9-8-13)18(24)17-10-16(19-20-17)12-2-6-15(23)7-3-12/h2-3,6-7,10,13-14,23H,4-5,8-9,11H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: DTYRGTLPNZWYAY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.217912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3069443
• LogD (pH = 7.4): 0.4134811
• Log P: 1.2482704
• 摩尔折射率: 93.0367 cm^3
• 极化性: 36.32622 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.17
• LOG S: -2.46
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2