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

• ChemBase编号: 658676
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H27FN4/c1-2-8-25-12-15-6-7-19(25)14-24(11-15)13-17-10-22-23-20(17)16-4-3-5-18(21)9-16/h3-5,9-10,15,19H,2,6-8,11-14H2,1H3,(H,22,23)/t15-,19+/m0/s1
• InChIKey: OOBIZORMCQHZKT-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.009192327
• LogD (pH = 7.4): 2.0146718
• Log P: 3.6911402
• 摩尔折射率: 100.4128 cm^3
• 极化性: 39.598064 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.4
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5