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

• ChemBase编号: 863990
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCCCC4)CCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-17-18(22-15-27-17)19(25)24-12-10-21(14-24)9-6-11-23(20(21)26)13-16-7-4-3-5-8-16/h15-16H,2-14H2,1H3
• InChIKey: CYIUBPXSXBFJIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3872547
• LogD (pH = 7.4): 2.387256
• Log P: 2.387256
• 摩尔折射率: 103.2988 cm^3
• 极化性: 39.432575 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3