2-(dimethyl-1,2-oxazol-4-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 624074
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(CC(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O2/c1-16-20(17(2)27-23-16)13-21(26)25-11-9-22(10-12-25)14-19(15-24(22)3)18-7-5-4-6-8-18/h4-8,19H,9-15H2,1-3H3
• InChIKey: UOKHNIUZOGJTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6297934
• LogD (pH = 7.4): -0.5305315
• Log P: 1.8020296
• 摩尔折射率: 107.6127 cm^3
• 极化性: 40.88327 Å^3
• 极化表面积: 49.58 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: 2.62
• LOG S: -4.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3