(1S,5R)-6-benzyl-3-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 588899
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nn(c3)CCO)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-19(14-24(22-16)9-10-26)13-23-12-18-7-8-20(15-23)25(21(18)27)11-17-5-3-2-4-6-17/h2-6,14,18,20,26H,7-13,15H2,1H3/t18-,20+/m0/s1
• InChIKey: IFYMZWOXXRMABI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8748804
• LogD (pH = 7.4): 0.817966
• Log P: 1.2659136
• 摩尔折射率: 116.5452 cm^3
• 极化性: 40.559284 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6