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

• ChemBase编号: 681667
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O2/c1-15-21(16(2)27(24-15)19-8-5-18(23)6-9-19)22(28)26-13-17-4-7-20(14-26)25(12-17)10-11-29-3/h5-6,8-9,17,20H,4,7,10-14H2,1-3H3/t17-,20-/m1/s1
• InChIKey: HCWONIGJAGEWIO-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37574482
• LogD (pH = 7.4): 1.3971716
• Log P: 2.2009203
• 摩尔折射率: 112.1641 cm^3
• 极化性: 42.60754 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.18
• LOG S: -3.98
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5