(1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 623854
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: C(=O)(N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-2-4-16-15(9-21-22-16)17(25)24-11-13-5-6-14(24)12-23(10-13)18-19-7-3-8-20-18/h3,7-9,13-14H,2,4-6,10-12H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: FRORDKYXJCJOJL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.443721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9131947
• LogD (pH = 7.4): 1.9154304
• Log P: 1.9154985
• 摩尔折射率: 97.4169 cm^3
• 极化性: 35.81824 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4