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

• ChemBase编号: 711486
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)c(noc1)c1ccccc1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1conc1c1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)13-25-15-22(12-19(25)26)8-10-24(11-9-22)21(27)18-14-28-23-20(18)17-6-4-3-5-7-17/h3-7,14,16H,8-13,15H2,1-2H3
• InChIKey: XFEQNBPBQGJGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-(3-phenyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-(3-phenyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(3-phenyl-4-isoxazolyl)carbonyl]-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): 2.3531363
• LogD (pH = 7.4): 2.3531373
• Log P: 2.3531373
• 摩尔折射率: 107.4413 cm^3
• 极化性: 41.951366 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: 0.98
• LOG S: -2.82
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4