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

• ChemBase编号: 783967
• 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(CCC4CCCCC4)CCC3)CC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-16-14-18(22-27-16)19(25)24-13-10-21(15-24)9-5-11-23(20(21)26)12-8-17-6-3-2-4-7-17/h14,17H,2-13,15H2,1H3
• InChIKey: RXEQERLKOBQFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-cyclohexylethyl)-2-[(5-methyl-3-isoxazolyl)carbonyl]-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): 2.654002
• LogD (pH = 7.4): 2.6540024
• Log P: 2.6540024
• 摩尔折射率: 104.1854 cm^3
• 极化性: 39.43603 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.41
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4