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

• ChemBase编号: 737879
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(ncc(c1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C)c1c(C)cccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O/c1-14-5-3-4-6-18(14)23-11-15(9-20-23)10-22-12-16-7-8-17(13-22)21(2)19(16)24/h3-6,9,11,16-17H,7-8,10,12-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: XNDRFXDRRHYUCP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14823812
• LogD (pH = 7.4): 1.6097715
• Log P: 2.2715523
• 摩尔折射率: 95.5483 cm^3
• 极化性: 37.023098 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3