8-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 826808
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C1(C(=O)N2CCC3(CC(=O)NC3)CC2)ON=C(C1)C(C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)11-7-12(21-17-11)14(20)18-5-3-15(4-6-18)8-13(19)16-9-15/h10,12H,3-9H2,1-2H3,(H,16,19)
• InChIKey: HIGVWYWUXBIMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.145921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21260896
• LogD (pH = 7.4): 0.22210938
• Log P: 0.22223192
• 摩尔折射率: 76.9504 cm^3
• 极化性: 30.05959 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.79
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 2