2-[3-(hydroxymethyl)phenyl]-2-[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]acetic acid

• ChemBase编号: 441992
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N(C(c1cc(CO)ccc1)C(=O)O)(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: OCc1cccc(c1)C(N(CC1(CCCCC1)N1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C21H32N2O4/c1-22(19(20(25)26)18-7-5-6-17(14-18)15-24)16-21(8-3-2-4-9-21)23-10-12-27-13-11-23/h5-7,14,19,24H,2-4,8-13,15-16H2,1H3,(H,25,26)
• InChIKey: ZNGIPUHJUTUNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)phenyl]-2-[methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]acetic acid
• IUPAC传统名: [3-(hydroxymethyl)phenyl][methyl({[1-(morpholin-4-yl)cyclohexyl]methyl})amino]acetic acid
• 别名: [3-(hydroxymethyl)phenyl]{methyl[(1-morpholin-4-ylcyclohexyl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.506755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4611391
• LogD (pH = 7.4): -0.37211633
• Log P: -0.3735506
• 摩尔折射率: 105.2439 cm^3
• 极化性: 41.361435 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -6.0
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7