(1S,5R)-3-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 750492
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C20H27FN4/c1-2-9-24-13-16-4-6-19(24)15-23(12-16)14-17-11-18(21)5-7-20(17)25-10-3-8-22-25/h3,5,7-8,10-11,16,19H,2,4,6,9,12-15H2,1H3/t16-,19+/m0/s1
• InChIKey: QYYGLFWHRRNROP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-6-propyl-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): -0.18410212
• LogD (pH = 7.4): 1.7762203
• Log P: 3.4396992
• 摩尔折射率: 100.3229 cm^3
• 极化性: 38.90757 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.1
• LOG S: -3.34
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5