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

• ChemBase编号: 742255
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)CC(=O)Nc1nn(cc1)C
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Nc1ccn(n1)C
• InChI: InChI=1S/C22H31N5O/c1-25-13-11-21(24-25)23-22(28)17-27-15-19-9-10-20(27)16-26(14-19)12-5-8-18-6-3-2-4-7-18/h2-4,6-7,11,13,19-20H,5,8-10,12,14-17H2,1H3,(H,23,24,28)/t19-,20+/m0/s1
• InChIKey: PSNFRTQGEQJMCE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-(1-methylpyrazol-3-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.399979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40808505
• LogD (pH = 7.4): 0.8306935
• Log P: 2.8416734
• 摩尔折射率: 125.407 cm^3
• 极化性: 43.311672 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.66
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7