8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 458586
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ncoc1C1CC1)C(=O)O
• InChI: InChI=1S/C16H19N3O5/c20-11-7-10(15(22)23)16(18-11)3-5-19(6-4-16)14(21)12-13(9-1-2-9)24-8-17-12/h8-10H,1-7H2,(H,18,20)(H,22,23)
• InChIKey: QRNQDOZMXJVLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9246929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.800148
• LogD (pH = 7.4): -4.4189024
• Log P: -1.2182413
• 摩尔折射率: 81.3067 cm^3
• 极化性: 30.922335 Å^3
• 极化表面积: 112.74 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: 6
• 质子供体: 2
• Log P: -2.1
• LOG S: -1.15
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 3