3-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid

• ChemBase编号: 754682
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CCC(=O)O)CC3)c(onc1C)C
• Canonical SMILES: OC(=O)CCN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H25N3O4/c1-12-14(13(2)24-18-12)10-20-11-17(9-15(20)21)4-7-19(8-5-17)6-3-16(22)23/h3-11H2,1-2H3,(H,22,23)
• InChIKey: XJEBMZNTZOXDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• IUPAC传统名: 3-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• 别名: 3-{2-[(3,5-dimethylisoxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-8-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.484278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9681585
• LogD (pH = 7.4): -2.9683273
• Log P: -2.965891
• 摩尔折射率: 89.129 cm^3
• 极化性: 33.799297 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.1
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5