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

• ChemBase编号: 657286
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(cc1)F
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C22H31FN4O/c1-16-10-17(2)27(24-16)22-7-5-20(23)11-19(22)14-25-12-18-4-6-21(15-25)26(13-18)8-9-28-3/h5,7,10-11,18,21H,4,6,8-9,12-15H2,1-3H3/t18-,21+/m0/s1
• InChIKey: KLNPMGIKIUHXQI-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-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): -0.5038907
• LogD (pH = 7.4): 0.967423
• Log P: 2.8443248
• 摩尔折射率: 111.835 cm^3
• 极化性: 43.11955 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.7
• LOG S: -3.32
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6