1-[(1S,5R)-6-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 598890
• 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)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)6-14-7-16(19-18-14)17(23)21-9-13-4-5-15(21)10-20(8-13)12(3)22/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: WUOYYNWATCGOCR-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.747858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7028783
• LogD (pH = 7.4): 0.7011183
• Log P: 0.7030172
• 摩尔折射率: 89.0054 cm^3
• 极化性: 33.612873 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.31
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3