8-(dimethyl-1,2-oxazole-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 648913
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC3(N(C(=O)C(C3)c3ccccc3)C)CC2)c(onc1C)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)C(=O)c1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-14-18(15(2)27-22-14)20(26)24-11-9-21(10-12-24)13-17(19(25)23(21)3)16-7-5-4-6-8-16/h4-8,17H,9-13H2,1-3H3
• InChIKey: IXQSCFWTFJICDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0479681
• LogD (pH = 7.4): 1.0479774
• Log P: 1.0479776
• 摩尔折射率: 103.2897 cm^3
• 极化性: 38.613842 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.54
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2