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

• ChemBase编号: 665684
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C17H21FN4/c18-15-4-2-13(3-5-15)17-14(8-20-21-17)11-22-10-12-1-6-16(22)9-19-7-12/h2-5,8,12,16,19H,1,6-7,9-11H2,(H,20,21)/t12-,16+/m1/s1
• InChIKey: QJGNJFWYJSTPCP-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4184194
• LogD (pH = 7.4): -0.45227212
• Log P: 2.428762
• 摩尔折射率: 85.8455 cm^3
• 极化性: 34.06132 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 2.05
• LOG S: -2.13
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3