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

• ChemBase编号: 357280
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O/c1-26-9-8-25-12-15-2-7-19(25)14-24(11-15)13-17-10-22-23-20(17)16-3-5-18(21)6-4-16/h3-6,10,15,19H,2,7-9,11-14H2,1H3,(H,22,23)/t15-,19+/m0/s1
• InChIKey: OPNPSLGCOPEIMU-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6001224
• LogD (pH = 7.4): 0.86174524
• Log P: 2.7648344
• 摩尔折射率: 102.1837 cm^3
• 极化性: 40.273624 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.32
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6