2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 676864
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)Cc2ccccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-16-19(17(2)28-23-16)14-25-15-22(13-21(25)27)8-10-24(11-9-22)20(26)12-18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3
• InChIKey: MGYQIMIQFSNGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenylacetyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(phenylacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1112856
• LogD (pH = 7.4): 1.1113278
• Log P: 1.1113284
• 摩尔折射率: 107.3381 cm^3
• 极化性: 40.65451 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.55
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4