2-(2-hydroxypropyl)-9-(5-methyl-1,3-oxazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 822839
• 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)ncoc1C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2ncoc2C)CCC1=O)O
• InChI: InChI=1S/C17H25N3O4/c1-12(21)9-20-10-17(4-3-14(20)22)5-7-19(8-6-17)16(23)15-13(2)24-11-18-15/h11-12,21H,3-10H2,1-2H3
• InChIKey: IUFLCYSHFCRWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-9-(5-methyl-1,3-oxazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxypropyl)-9-(5-methyl-1,3-oxazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxypropyl)-9-[(5-methyl-1,3-oxazol-4-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): -0.59044266
• LogD (pH = 7.4): -0.59044236
• Log P: -0.59044236
• 摩尔折射率: 88.2901 cm^3
• 极化性: 33.479717 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: -1.28
• LOG S: -1.86
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3