8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 697381
• 分子式: C18H23N3O6
• 平均质量: 377.39172
• 单一同位素质量: 377.15868547
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1nc(co1)C(=O)O)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1occ(n1)C(=O)O)C1CC1
• InChI: InChI=1S/C18H23N3O6/c22-15(11-1-2-11)21-10-18(7-13(21)17(25)26)3-5-20(6-4-18)8-14-19-12(9-27-14)16(23)24/h9,11,13H,1-8,10H2,(H,23,24)(H,25,26)
• InChIKey: OQXAQFKSGFYGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(4-carboxy-1,3-oxazol-2-yl)methyl]-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4385247
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0108304
• LogD (pH = 7.4): -6.0084834
• Log P: -2.8948839
• 摩尔折射率: 91.9572 cm^3
• 极化性: 35.68725 Å^3
• 极化表面积: 124.18 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: 8
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.71
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 5