2-(3-methoxypropyl)-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 846140
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H25N3O4/c1-13-10-14(18-24-13)16(22)19-7-4-17(5-8-19)11-15(21)20(12-17)6-3-9-23-2/h10H,3-9,11-12H2,1-2H3
• InChIKey: WIFTVBFWXREVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(5-methyl-3-isoxazolyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32584623
• LogD (pH = 7.4): -0.3258458
• Log P: -0.3258458
• 摩尔折射率: 89.6195 cm^3
• 极化性: 33.55163 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.07
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5