2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid

• ChemBase编号: 605418
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(C(=O)O)c(cc1)O)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H20N2O5/c1-17-9-16(23-15(17)22)5-2-6-18(10-16)8-11-3-4-13(19)12(7-11)14(20)21/h3-4,7,19H,2,5-6,8-10H2,1H3,(H,20,21)
• InChIKey: FSRCPOBZAROTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid
• 别名: 2-hydroxy-5-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.6866333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72987694
• LogD (pH = 7.4): -0.8649257
• Log P: -0.7295781
• 摩尔折射率: 82.8835 cm^3
• 极化性: 31.875168 Å^3
• 极化表面积: 90.31 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: 1.73
• LOG S: -2.43
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 3