8-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 523890
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1(cc(nc1)c1ccc(C(=O)N2CCC3(OCCC3)CC2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ncn(c1)c1ccccc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C24H25N3O2/c28-23(26-14-12-24(13-15-26)11-4-16-29-24)20-9-7-19(8-10-20)22-17-27(18-25-22)21-5-2-1-3-6-21/h1-3,5-10,17-18H,4,11-16H2
• InChIKey: ICVHPQIVXLEZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[4-(1-phenylimidazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-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): 3.1365137
• LogD (pH = 7.4): 3.3543594
• Log P: 3.3582306
• 摩尔折射率: 123.5485 cm^3
• 极化性: 45.199257 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.13
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3