(1S,5R)-3-benzyl-6-(3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 438710
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-6-18-11-20(23-22-18)21(26)25-14-17-9-10-19(25)15-24(13-17)12-16-7-4-3-5-8-16/h3-5,7-8,11,17,19H,2,6,9-10,12-15H2,1H3,(H,22,23)/t17-,19+/m0/s1
• InChIKey: WWMJXGCJUREOBM-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.788608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0067801042
• LogD (pH = 7.4): 1.7492491
• Log P: 2.7189665
• 摩尔折射率: 104.7982 cm^3
• 极化性: 39.815083 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.52
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5