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

• ChemBase编号: 435816
• 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)c1c(c(O)ccc1)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2cccc(c2C)O)CCC1=O)C
• InChI: InChI=1S/C20H26N2O5/c1-13-15(4-3-5-16(13)23)18(25)21-10-8-20(9-11-21)7-6-17(24)22(12-20)14(2)19(26)27/h3-5,14,23H,6-12H2,1-2H3,(H,26,27)
• InChIKey: IFMFFXJXVJKAJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8030188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28698066
• LogD (pH = 7.4): -1.8543013
• Log P: 1.4123852
• 摩尔折射率: 99.6925 cm^3
• 极化性: 37.96082 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: 0.73
• LOG S: -1.97
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3