2-{9-[(2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase编号: 426215
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)C)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2cc(C)ccc2C)CCC1=O)C
• InChI: InChI=1S/C21H30N2O3/c1-15-4-5-16(2)18(12-15)13-22-10-8-21(9-11-22)7-6-19(24)23(14-21)17(3)20(25)26/h4-5,12,17H,6-11,13-14H2,1-3H3,(H,25,26)
• InChIKey: VFXOOTXXVRKZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC传统名: 2-{9-[(2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• 别名: 2-[9-(2,5-dimethylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7854192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13548297
• LogD (pH = 7.4): 0.13918054
• Log P: 0.1409323
• 摩尔折射率: 102.4237 cm^3
• 极化性: 39.582745 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.26
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4