9-(dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 731484
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-4-25-15-20(19-8-6-5-7-9-19)14-23(16-25)10-12-26(13-11-23)22(27)21-17(2)24-28-18(21)3/h5-9,20H,4,10-16H2,1-3H3
• InChIKey: RPDIRALSNMXZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)carbonyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.749773
• LogD (pH = 7.4): 0.45470446
• Log P: 2.6587434
• 摩尔折射率: 112.9648 cm^3
• 极化性: 42.5168 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: 2.59
• LOG S: -4.19
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3