methyl 2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)benzoate

• ChemBase编号: 649095
• 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)OC)c(cc1)O)CC2)C
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H20N2O5/c1-17-9-16(23-15(17)21)5-6-18(10-16)8-11-3-4-13(19)12(7-11)14(20)22-2/h3-4,7,19H,5-6,8-10H2,1-2H3
• InChIKey: QBOSYUHVJVFIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)benzoate
• IUPAC传统名: methyl 2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}methyl)benzoate
• 别名: methyl 2-hydroxy-5-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 9.681008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24161536
• LogD (pH = 7.4): 1.4248632
• Log P: 1.8298298
• 摩尔折射率: 83.008 cm^3
• 极化性: 32.117916 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.51
• LOG S: -1.24
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4