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

• ChemBase编号: 546529
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCn2nccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C22H30N4O/c27-22(11-15-25-14-5-12-23-25)26-17-20-9-10-21(26)18-24(16-20)13-4-8-19-6-2-1-3-7-19/h1-3,5-7,12,14,20-21H,4,8-11,13,15-18H2/t20-,21+/m0/s1
• InChIKey: DZASDLKQXCLKAX-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(3-phenylpropyl)-6-[3-(1H-pyrazol-1-yl)propanoyl]-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): -0.67541164
• LogD (pH = 7.4): 0.7862366
• Log P: 2.6314201
• 摩尔折射率: 119.2011 cm^3
• 极化性: 41.87708 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7