1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 826966
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)NC1CN2CCC1CC2
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NC1CN2CCC1CC2
• InChI: InChI=1S/C17H23N3O3/c1-11-8-15-16(23-7-6-22-15)9-13(11)18-17(21)19-14-10-20-4-2-12(14)3-5-20/h8-9,12,14H,2-7,10H2,1H3,(H2,18,19,21)
• InChIKey: UGKMWCLYQBQWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.849675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99292535
• LogD (pH = 7.4): 0.7742933
• Log P: 1.5032896
• 摩尔折射率: 88.4633 cm^3
• 极化性: 33.54986 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 2