(1R,5R)-3-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 493064
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H25FN4O2/c1-27-8-7-24-11-14-5-6-17(24)13-25(12-14)20(26)18-10-22-23-19(18)15-3-2-4-16(21)9-15/h2-4,9-10,14,17H,5-8,11-13H2,1H3,(H,22,23)/t14-,17-/m1/s1
• InChIKey: RNIKLNKVJUECEP-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.549456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6169218
• LogD (pH = 7.4): 1.1531329
• Log P: 2.1214302
• 摩尔折射率: 102.5128 cm^3
• 极化性: 39.759068 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5