(1S,5R)-6-benzyl-3-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 682687
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)F)C)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C22H25FN2O/c1-16-11-18(7-10-21(16)23)12-24-14-19-8-9-20(15-24)25(22(19)26)13-17-5-3-2-4-6-17/h2-7,10-11,19-20H,8-9,12-15H2,1H3/t19-,20+/m0/s1
• InChIKey: KOQKEKMZGNTSFI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(4-fluoro-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(4-fluoro-3-methylbenzyl)-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): 1.8630205
• LogD (pH = 7.4): 3.5708663
• Log P: 4.052909
• 摩尔折射率: 102.0156 cm^3
• 极化性: 39.18343 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4