1-[(4,5-dimethylfuran-2-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 347311
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c(N2CCC3(N(Cc4oc(c(c4)C)C)CCC3)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1oc(cc1C)CN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-17-14-19(28-18(17)2)16-27-11-5-8-23(27)9-12-26(13-10-23)22-15-24-20-6-3-4-7-21(20)25-22/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3
• InChIKey: GRDPWONQCPDGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 2-{1-[(4,5-dimethyl-2-furyl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53157616
• LogD (pH = 7.4): 1.963871
• Log P: 3.8556545
• 摩尔折射率: 112.2686 cm^3
• 极化性: 43.839897 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.72
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3