(1R,3R,5S)-8-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 527715
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)[C@@H]2C[C@H](C[C@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N3O2/c1-13-9-14(2)22(21-13)12-15-3-5-16(6-4-15)20(25)23-17-7-8-18(23)11-19(24)10-17/h3-6,9,17-19,24H,7-8,10-12H2,1-2H3/t17-,18+,19+
• InChIKey: FKRQUEMVWUHELR-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3R,5S)-8-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (1R*,5S*)-8-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5951259
• LogD (pH = 7.4): 1.5978591
• Log P: 1.5978941
• 摩尔折射率: 108.7927 cm^3
• 极化性: 36.899048 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3