(1S,5S)-3-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 677304
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1(nccc1)c1cc(c(CN2C[C@@H]3CN[C@H](C2)CC3)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1C[C@@H]2CC[C@H](C1)CN2)n1cccn1
• InChI: InChI=1S/C18H24N4/c1-14-9-18(22-8-2-7-20-22)6-4-16(14)12-21-11-15-3-5-17(13-21)19-10-15/h2,4,6-9,15,17,19H,3,5,10-13H2,1H3/t15-,17-/m0/s1
• InChIKey: GDZPWMOHOHOWHU-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1054986
• LogD (pH = 7.4): -0.124560796
• Log P: 2.5480402
• 摩尔折射率: 90.5804 cm^3
• 极化性: 35.53612 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 2.47
• LOG S: -2.46
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3