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

• ChemBase编号: 824198
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c([nH]nc1C)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C22H27FN4O/c1-14-20(21(25-24-14)17-5-6-17)22(28)27-12-16-4-9-19(27)13-26(11-16)10-15-2-7-18(23)8-3-15/h2-3,7-8,16-17,19H,4-6,9-13H2,1H3,(H,24,25)/t16-,19+/m0/s1
• InChIKey: VGZAEOSIIDHMOR-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.832449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32598263
• LogD (pH = 7.4): 2.0596507
• Log P: 2.6145039
• 摩尔折射率: 108.2523 cm^3
• 极化性: 40.510906 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: 2.71
• LOG S: -4.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4