N-{1-azabicyclo[2.2.2]octan-3-yl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 514381
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)NC2CN3CCC2CC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC1CN2CCC1CC2
• InChI: InChI=1S/C17H25N3O3/c21-17(18-16-11-19-3-1-13(16)2-4-19)14-9-15(23-12-14)10-20-5-7-22-8-6-20/h9,12-13,16H,1-8,10-11H2,(H,18,21)
• InChIKey: HXBBPSDEOZSMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.014716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2343817
• LogD (pH = 7.4): -0.23511086
• Log P: 0.20635414
• 摩尔折射率: 88.0115 cm^3
• 极化性: 33.706074 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.88
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4