1-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 757970
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H30N2O2/c1-18(27)22-8-3-20(4-9-22)15-26-16-21-5-10-23(26)17-25(14-21)13-19-6-11-24(28-2)12-7-19/h3-4,6-9,11-12,21,23H,5,10,13-17H2,1-2H3/t21-,23+/m0/s1
• InChIKey: KNBATKHYZOMWAL-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086914
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39225784
• LogD (pH = 7.4): 2.1478581
• Log P: 3.4562976
• 摩尔折射率: 113.9508 cm^3
• 极化性: 44.364697 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6