(1S,5R)-6-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 471058
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)c(c2c(F)cccc2)n[nH]c1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C18H21FN4O/c1-22-9-12-6-7-13(11-22)23(10-12)18(24)15-8-20-21-17(15)14-4-2-3-5-16(14)19/h2-5,8,12-13H,6-7,9-11H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: CPZYCQPHZFUFPA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5023155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.639644
• LogD (pH = 7.4): 1.1195962
• Log P: 1.9434432
• 摩尔折射率: 91.4693 cm^3
• 极化性: 35.38321 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2