(1R,5S)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 393812
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2C[C@@H]3C(=O)N[C@H](C2)CC3)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C19H23N5O2/c1-12-9-13(2)24(22-12)17-7-5-15(6-8-17)21-19(26)23-10-14-3-4-16(11-23)20-18(14)25/h5-9,14,16H,3-4,10-11H2,1-2H3,(H,20,25)(H,21,26)/t14-,16+/m1/s1
• InChIKey: LSZGNWDLZGPVHA-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2741921
• LogD (pH = 7.4): 1.2754898
• Log P: 1.2755065
• 摩尔折射率: 100.142 cm^3
• 极化性: 37.749485 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.1
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2