(1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 751891
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4cnccc4)C[C@@H](C2)CC3)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H23N5O2/c26-19(14-3-2-8-21-9-14)24-10-13-6-7-15(12-24)25(11-13)20(27)18-16-4-1-5-17(16)22-23-18/h2-3,8-9,13,15H,1,4-7,10-12H2,(H,22,23)/t13-,15+/m0/s1
• InChIKey: WZARAONTVLUYOW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-pyridinylcarbonyl)-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.922668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0087115
• LogD (pH = 7.4): 1.013591
• Log P: 1.0136539
• 摩尔折射率: 101.8142 cm^3
• 极化性: 37.619 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.9
• LOG S: -2.41
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2