2-[9-(4-hydroxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase编号: 851217
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)O)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2ccc(c(c2)C)O)CCC1=O)C
• InChI: InChI=1S/C20H26N2O5/c1-13-11-15(3-4-16(13)23)18(25)21-9-7-20(8-10-21)6-5-17(24)22(12-20)14(2)19(26)27/h3-4,11,14,23H,5-10,12H2,1-2H3,(H,26,27)
• InChIKey: IXFRCSQWELKNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(4-hydroxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC传统名: 2-[9-(4-hydroxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• 别名: 2-[9-(4-hydroxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8203294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27039364
• LogD (pH = 7.4): -1.8563294
• Log P: 1.4123852
• 摩尔折射率: 99.6925 cm^3
• 极化性: 37.959423 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.96
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3