2-methoxy-5-{[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid

• ChemBase编号: 558315
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(C(=O)O)c(cc1)OC)CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C21H30N2O4/c1-15(2)12-23-14-21(11-19(23)24)6-8-22(9-7-21)13-16-4-5-18(27-3)17(10-16)20(25)26/h4-5,10,15H,6-9,11-14H2,1-3H3,(H,25,26)
• InChIKey: PXIXXMOYXJIZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzoic acid
• 别名: 5-[(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2299213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6306501
• LogD (pH = 7.4): -0.657734
• Log P: -0.63016546
• 摩尔折射率: 104.6254 cm^3
• 极化性: 40.394905 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.99
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6