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

• ChemBase编号: 725997
• 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)ncoc1C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncoc1C)CC1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15-17(21-14-26-15)18(24)23-11-9-20(13-23)8-5-10-22(19(20)25)12-16-6-3-2-4-7-16/h14,16H,2-13H2,1H3
• InChIKey: DRUNIPVSXCHSMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(5-methyl-1,3-oxazol-4-yl)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): 1.8647323
• LogD (pH = 7.4): 1.8647336
• Log P: 1.8647336
• 摩尔折射率: 98.7748 cm^3
• 极化性: 37.598503 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: 1.61
• LOG S: -3.13
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3