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

• ChemBase编号: 421808
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)Cn2cncc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C21H28N4O/c26-21(16-24-12-10-22-17-24)25-14-19-8-9-20(25)15-23(13-19)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,10,12,17,19-20H,4,7-9,11,13-16H2/t19-,20+/m0/s1
• InChIKey: STJVRUPETLHQDN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-imidazol-1-ylacetyl)-3-(3-phenylpropyl)-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): -1.7303318
• LogD (pH = 7.4): 0.23910443
• Log P: 2.0717535
• 摩尔折射率: 103.4498 cm^3
• 极化性: 40.038918 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.64
• LOG S: -4.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6