(1R,5S)-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 785291
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N1C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)C(=O)N2)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C17H20N6O2/c1-22-15(8-14(21-22)13-4-2-3-7-18-13)20-17(25)23-9-11-5-6-12(10-23)19-16(11)24/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,19,24)(H,20,25)/t11-,12+/m1/s1
• InChIKey: HUNLFIHKDSSRGQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.069454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5771363
• LogD (pH = 7.4): 0.57715994
• Log P: 0.57716113
• 摩尔折射率: 102.4311 cm^3
• 极化性: 35.787327 Å^3
• 极化表面积: 92.15 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: -1.25
• LOG S: -1.93
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2