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

• ChemBase编号: 463363
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16-20(17(2)27-23-16)21(26)25-11-9-22(10-12-25)13-19(14-24(3)15-22)18-7-5-4-6-8-18/h4-8,19H,9-15H2,1-3H3
• InChIKey: NSJRUNSZUSYEAL-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]undecane
• IUPAC传统名: 9-(dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-2-methyl-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): -1.0462828
• LogD (pH = 7.4): 0.33516487
• Log P: 2.3019354
• 摩尔折射率: 108.2162 cm^3
• 极化性: 40.675472 Å^3
• 极化表面积: 49.58 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: 2.05
• LOG S: -3.63
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2