4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide

• ChemBase编号: 839776
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(c1c(cc(cc1)O)C)NCC1(CCNC1)O
• Canonical SMILES: Oc1ccc(c(c1)C)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C13H18N2O3/c1-9-6-10(16)2-3-11(9)12(17)15-8-13(18)4-5-14-7-13/h2-3,6,14,16,18H,4-5,7-8H2,1H3,(H,15,17)
• InChIKey: AZPZLURUHUALJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide
• IUPAC传统名: 4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide
• 别名: 4-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.591639
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.118126
• LogD (pH = 7.4): -2.1704679
• Log P: -1.1303458
• 摩尔折射率: 68.5281 cm^3
• 极化性: 26.173279 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 4
• Log P: -0.05
• LOG S: -1.71
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3