(1R,5S)-3-{[4-(2-methylphenyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 536588
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: C1(=O)[C@H]2CN(C[C@@H](N1)CC2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C21H24N2O/c1-15-4-2-3-5-20(15)17-8-6-16(7-9-17)12-23-13-18-10-11-19(14-23)22-21(18)24/h2-9,18-19H,10-14H2,1H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: CEAJGQARMYPVPG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{[4-(2-methylphenyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-{[4-(2-methylphenyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(2'-methylbiphenyl-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.529987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.920049
• LogD (pH = 7.4): 2.6932013
• Log P: 3.609283
• 摩尔折射率: 97.4261 cm^3
• 极化性: 39.123352 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.88
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3