N-[2-(hydroxymethyl)-6-methylphenyl]-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 471919
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)c1ccc(CN2C[C@H](CC2)O)cc1)c1c(CO)cccc1C
• Canonical SMILES: OCc1cccc(c1NC(=O)c1ccc(cc1)CN1CC[C@@H](C1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-14-3-2-4-17(13-23)19(14)21-20(25)16-7-5-15(6-8-16)11-22-10-9-18(24)12-22/h2-8,18,23-24H,9-13H2,1H3,(H,21,25)/t18-/m0/s1
• InChIKey: HLHUTNLAYFUPKL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hydroxymethyl)-6-methylphenyl]-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-[2-(hydroxymethyl)-6-methylphenyl]-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-[2-(hydroxymethyl)-6-methylphenyl]-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.804928
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8510151
• LogD (pH = 7.4): 0.9029661
• Log P: 2.0106988
• 摩尔折射率: 100.8502 cm^3
• 极化性: 37.775368 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.01
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5