2-(2-hydroxypropyl)-9-(3-methyl-1,2-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 473339
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC(O)C)CC2)onc(c1)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2onc(c2)C)CCC1=O)O
• InChI: InChI=1S/C17H25N3O4/c1-12-9-14(24-18-12)16(23)19-7-5-17(6-8-19)4-3-15(22)20(11-17)10-13(2)21/h9,13,21H,3-8,10-11H2,1-2H3
• InChIKey: FBEAWISDKNYGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-9-(3-methyl-1,2-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxypropyl)-9-(3-methyl-1,2-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxypropyl)-9-[(3-methylisoxazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7018301
• LogD (pH = 7.4): -0.7018287
• Log P: -0.7018287
• 摩尔折射率: 88.714 cm^3
• 极化性: 33.480103 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.66
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3