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

• ChemBase编号: 419335
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(n[nH]c3)c3ccc(cc3)F)C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H23FN4O2S/c1-26(24,25)23-10-13-2-7-17(12-23)22(9-13)11-15-8-20-21-18(15)14-3-5-16(19)6-4-14/h3-6,8,13,17H,2,7,9-12H2,1H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: VFDQIGAFUNQZNK-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64751405
• LogD (pH = 7.4): 1.0578223
• Log P: 1.533743
• 摩尔折射率: 99.0124 cm^3
• 极化性: 39.694798 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.62
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3