1-[(1S,5R)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 565795
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C17H26N4O2/c1-4-5-14-8-16(19(3)18-14)17(23)21-10-13-6-7-15(21)11-20(9-13)12(2)22/h8,13,15H,4-7,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: ZGPRWHIBBOXZBG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2-methyl-5-propylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5395853
• LogD (pH = 7.4): 0.53967303
• Log P: 0.53967416
• 摩尔折射率: 99.6728 cm^3
• 极化性: 33.534363 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.67
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3