9-(dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 449862
• 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)C(C3)c3ccccc3)C)CC2)c(onc1C)C
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)c2c(C)noc2C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-15-19(16(2)28-23-15)21(27)25-11-9-22(10-12-25)13-18(20(26)24(3)14-22)17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3
• InChIKey: ZLDINDQLBLDSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5280393
• LogD (pH = 7.4): 1.5280486
• Log P: 1.5280488
• 摩尔折射率: 107.9446 cm^3
• 极化性: 40.45057 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: 1.04
• LOG S: -2.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2