8-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 823522
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N3O3/c21-16(20-8-5-17(6-9-20)4-1-11-22-17)15-3-2-14(23-15)12-19-10-7-18-13-19/h2-3,7,10,13H,1,4-6,8-9,11-12H2
• InChIKey: LJJZDMVUSNDSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15425843
• LogD (pH = 7.4): 0.31032646
• Log P: 0.37191746
• 摩尔折射率: 85.5684 cm^3
• 极化性: 32.214176 Å^3
• 极化表面积: 60.5 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: 0.27
• LOG S: -3.04
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3