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

• ChemBase编号: 464848
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-19-13-21(24-23-19)22(27)26-15-18-10-11-20(26)16-25(14-18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,13,18,20H,2,6,9-12,14-16H2,1H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: QIEPWIHURLUDNL-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.850023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.009605011
• LogD (pH = 7.4): 1.5718654
• Log P: 2.8244944
• 摩尔折射率: 109.5532 cm^3
• 极化性: 41.58398 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6