methyl 2-hydroxy-5-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoate

• ChemBase编号: 415011
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2cc(C(=O)OC)c(cc2)O)CC1
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H24N2O4/c1-19-8-3-6-18(17(19)23)7-9-20(12-18)11-13-4-5-15(21)14(10-13)16(22)24-2/h4-5,10,21H,3,6-9,11-12H2,1-2H3
• InChIKey: DEBPANLTCNUQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoate
• IUPAC传统名: methyl 2-hydroxy-5-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)benzoate
• 别名: methyl 2-hydroxy-5-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 9.824536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89074653
• LogD (pH = 7.4): 0.76734954
• Log P: 1.8629106
• 摩尔折射率: 91.2198 cm^3
• 极化性: 35.061905 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.66
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4