3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 514144
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1c(cc(o1)CCC(=O)N1CCC2(CCN(C(=O)CC2)C)CC1)O
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C17H25N3O4/c1-19-9-6-17(5-4-15(19)22)7-10-20(11-8-17)16(23)3-2-13-12-14(21)18-24-13/h12H,2-11H2,1H3,(H,18,21)
• InChIKey: FXWFDQNEZSUXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16343443
• LogD (pH = 7.4): -1.0470872
• Log P: 0.28870812
• 摩尔折射率: 89.2672 cm^3
• 极化性: 33.737534 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: 0.36
• LOG S: -1.95
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3