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

• ChemBase编号: 404354
• 分子式: C23H26FN5
• 平均质量: 391.4844432
• 单一同位素质量: 391.21722408
• SMILES: N1(Cc2c(n3nccc3)ccc(c2)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)n1cccn1
• InChI: InChI=1S/C23H26FN5/c24-20-6-8-23(29-11-3-10-26-29)19(12-20)15-28-14-18-5-7-22(28)17-27(13-18)16-21-4-1-2-9-25-21/h1-4,6,8-12,18,22H,5,7,13-17H2/t18-,22+/m0/s1
• InChIKey: IJJRIUSZINSRTK-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• Log P: 2.03
• LOG S: -1.48
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 112.9838 cm^3
• 极化性: 43.91813 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50648606
• LogD (pH = 7.4): 2.445394
• Log P: 3.1486413