1-(2-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 405862
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(=O)N(CCN1)CCNCc1ccc(OC23CN(CC2)CCC3)cc1
• Canonical SMILES: O=C1NCCN1CCNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C19H28N4O2/c24-18-21-9-13-23(18)12-8-20-14-16-2-4-17(5-3-16)25-19-6-1-10-22(15-19)11-7-19/h2-5,20H,1,6-15H2,(H,21,24)
• InChIKey: WKSUPYXGDNOYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.018791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.8005767
• LogD (pH = 7.4): -3.173082
• Log P: 0.6344804
• 摩尔折射率: 97.6802 cm^3
• 极化性: 38.15187 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.04
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7