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

• ChemBase编号: 507785
• 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)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O/c1-3-19-14(2)20(24-23-19)21(27)26-12-16-6-9-18(26)13-25(11-16)10-15-4-7-17(22)8-5-15/h4-5,7-8,16,18H,3,6,9-13H2,1-2H3,(H,23,24)/t16-,18+/m0/s1
• InChIKey: MERDLSYQGFXTIE-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79768354
• LogD (pH = 7.4): 2.5396118
• Log P: 3.1251316
• 摩尔折射率: 105.4548 cm^3
• 极化性: 39.399582 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4