2-(4-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 574035
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)Cn2ncc(c2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18-12-23-25(13-18)17-22(27)26-15-20-9-10-21(26)16-24(14-20)11-5-8-19-6-3-2-4-7-19/h2-4,6-7,12-13,20-21H,5,8-11,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: YDHXHNWTWJAHIS-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-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-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-methyl-1H-pyrazol-1-yl)acetyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37054893
• LogD (pH = 7.4): 1.1345555
• Log P: 2.9078288
• 摩尔折射率: 119.5429 cm^3
• 极化性: 41.798077 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6