(1S,5R)-6-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 366072
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c(nn(c1)CC)C
• Canonical SMILES: CCn1cc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O/c1-3-25-14-20(15(2)23-25)21(27)26-12-17-6-9-19(26)13-24(11-17)10-16-4-7-18(22)8-5-16/h4-5,7-8,14,17,19H,3,6,9-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: PTKREPQYMVRBMS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1941116
• LogD (pH = 7.4): 1.9250933
• Log P: 2.4716573
• 摩尔折射率: 115.8738 cm^3
• 极化性: 39.394592 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4