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

• ChemBase编号: 511391
• 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)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-13-21(24(2)23-17)22(27)26-15-19-10-11-20(26)16-25(14-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13,19-20H,6,9-12,14-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: WNVIZFFCROJWLG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethylpyrazole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): -0.58464026
• LogD (pH = 7.4): 1.0003017
• Log P: 2.6253784
• 摩尔折射率: 120.1423 cm^3
• 极化性: 41.50289 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5