8-(4-phenyl-1H-imidazole-5-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 402556
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H21N3O2/c22-17(21-10-8-18(9-11-21)7-4-12-23-18)16-15(19-13-20-16)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,19,20)
• InChIKey: YDXUVEKZFPEAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-phenyl-1H-imidazole-5-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(5-phenyl-3H-imidazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.133416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3733412
• LogD (pH = 7.4): 1.3955753
• Log P: 1.3965973
• 摩尔折射率: 88.4324 cm^3
• 极化性: 34.901794 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.19
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2