8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 437021
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)CCc1c(onc1C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-10-12(11(2)25-19-10)3-4-15(22)20-7-5-17(6-8-20)13(16(23)24)9-14(21)18-17/h13H,3-9H2,1-2H3,(H,18,21)(H,23,24)
• InChIKey: RUTRBPBIHAYFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0559983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5067027
• LogD (pH = 7.4): -4.1762753
• Log P: -1.0491028
• 摩尔折射率: 88.4618 cm^3
• 极化性: 33.56661 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.42
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4