(1S,5R)-3-[(2-fluorophenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 458451
• 分子式: C15H19FN2O
• 平均质量: 262.3225632
• 单一同位素质量: 262.14814146
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(F)cccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccccc1F
• InChI: InChI=1S/C15H19FN2O/c1-17-13-7-6-12(15(17)19)9-18(10-13)8-11-4-2-3-5-14(11)16/h2-5,12-13H,6-10H2,1H3/t12-,13+/m0/s1
• InChIKey: AZOBFIWHYUJTKP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-fluorophenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-fluorophenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-fluorobenzyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6469857
• LogD (pH = 7.4): 1.1165663
• Log P: 1.8150142
• 摩尔折射率: 72.3618 cm^3
• 极化性: 27.834667 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.51
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2