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

• ChemBase编号: 751654
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(OC(C(=O)O)C)cccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccccc2OC(C(=O)O)C)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-3-23-15-21(9-8-19(23)24)10-12-22(13-11-21)14-17-6-4-5-7-18(17)27-16(2)20(25)26/h4-7,16H,3,8-15H2,1-2H3,(H,25,26)
• InChIKey: IYZHSWDUUOZHLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6258934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.687957
• LogD (pH = 7.4): -0.70886624
• Log P: -0.6854264
• 摩尔折射率: 103.5531 cm^3
• 极化性: 40.4215 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: 1.95
• LOG S: -3.6
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6