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

• ChemBase编号: 571287
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C17H25N3O3/c1-3-5-13-10-14(18-23-13)16(22)20-8-6-17(7-9-20)11-15(21)19(4-2)12-17/h10H,3-9,11-12H2,1-2H3
• InChIKey: PRDQCLLUIWCHLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98506874
• LogD (pH = 7.4): 0.985069
• Log P: 0.985069
• 摩尔折射率: 87.5842 cm^3
• 极化性: 32.818962 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: 0.33
• LOG S: -3.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4