2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 364332
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCCc4ccccc4)CCC3)CC2)c(nco1)C
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC21CCN(C2)C(=O)c1ocnc1C
• InChI: InChI=1S/C22H27N3O3/c1-17-19(28-16-23-17)20(26)25-14-11-22(15-25)10-6-13-24(21(22)27)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,16H,5-6,9-15H2,1H3
• InChIKey: YAGJMUYAJZKCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6741121
• LogD (pH = 7.4): 1.6741129
• Log P: 1.6741129
• 摩尔折射率: 106.6897 cm^3
• 极化性: 40.530544 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.17
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5