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

• ChemBase编号: 547686
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(ncc(c1)CN1C[C@@H]2CN[C@H](C1)CC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C18H24N4O/c1-23-18-5-3-2-4-17(18)22-12-15(9-20-22)11-21-10-14-6-7-16(13-21)19-8-14/h2-5,9,12,14,16,19H,6-8,10-11,13H2,1H3/t14-,16-/m0/s1
• InChIKey: LZXHVJRZBDDGLB-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8331379
• LogD (pH = 7.4): -0.6274431
• Log P: 1.8769476
• 摩尔折射率: 92.0024 cm^3
• 极化性: 36.26696 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.49
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4