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

• ChemBase编号: 473143
• 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(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O/c1-2-3-18-10-20(24-23-18)21(27)26-13-16-6-9-19(26)14-25(12-16)11-15-4-7-17(22)8-5-15/h4-5,7-8,10,16,19H,2-3,6,9,11-14H2,1H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: OSJWWJQTLZHGSP-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75965834
• LogD (pH = 7.4): 2.49323
• Log P: 2.9611983
• 摩尔折射率: 105.0146 cm^3
• 极化性: 39.47516 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5