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

• ChemBase编号: 437913
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(n[nH]c3)c3ccc(cc3)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H26FN5O/c1-24(2)20(27)26-11-14-3-8-18(13-26)25(10-14)12-16-9-22-23-19(16)15-4-6-17(21)7-5-15/h4-7,9,14,18H,3,8,10-13H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: QLGQUBLYRYUQRD-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43621475
• LogD (pH = 7.4): 1.3371068
• Log P: 2.152511
• 摩尔折射率: 103.8815 cm^3
• 极化性: 40.398727 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3