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

• ChemBase编号: 377250
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCCCC4)CCC3)CC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15-12-17(21-26-15)18(24)23-11-9-20(14-23)8-5-10-22(19(20)25)13-16-6-3-2-4-7-16/h12,16H,2-11,13-14H2,1H3
• InChIKey: MDSWPPKMCXZJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-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): 2.2873862
• LogD (pH = 7.4): 2.2873876
• Log P: 2.2873876
• 摩尔折射率: 99.5074 cm^3
• 极化性: 37.601433 Å^3
• 极化表面积: 66.65 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: 2.03
• LOG S: -3.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3