(1S,5R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 413690
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(c(cc3)C)F)F)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H23F2N3O/c1-14-5-6-15(20(23)19(14)22)10-25-11-16-7-8-18(13-25)26(21(16)27)12-17-4-2-3-9-24-17/h2-6,9,16,18H,7-8,10-13H2,1H3/t16-,18+/m0/s1
• InChIKey: PKOUKORLDRHLII-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-difluoro-4-methylbenzyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化性: 37.971695 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9000282
• LogD (pH = 7.4): 2.992813
• Log P: 3.05941
• 摩尔折射率: 99.5529 cm^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.53