(1S,6R)-9-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 366848
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(Cc2c(OCC(=C)C)cccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CC(=C)COc1ccccc1CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H24N2O2/c1-13(2)12-22-17-6-4-3-5-14(17)11-20-15-7-8-16(20)10-19-18(21)9-15/h3-6,15-16H,1,7-12H2,2H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: RBNJQJISPJADBJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.291324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78022206
• LogD (pH = 7.4): 0.9362384
• Log P: 2.2171185
• 摩尔折射率: 86.9239 cm^3
• 极化性: 34.137356 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5