(1R,5R)-N,N-dimethyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 649790
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c2n(nc1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn2c1cccc2)N(C)C
• InChI: InChI=1S/C18H23N5O2/c1-20(2)18(25)21-10-13-6-7-14(12-21)22(11-13)17(24)15-9-19-23-8-4-3-5-16(15)23/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: XHYXISCXOYRXQC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.559071
• LogD (pH = 7.4): 0.559082
• Log P: 0.5590821
• 摩尔折射率: 105.4625 cm^3
• 极化性: 36.106304 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.08
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 1