N-[(3S,4R)-1-(2-hydroxyacetyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 731715
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H20N2O3/c1-10-3-5-12(6-4-10)13-7-17(15(20)9-18)8-14(13)16-11(2)19/h3-6,13-14,18H,7-9H2,1-2H3,(H,16,19)/t13-,14+/m0/s1
• InChIKey: DNIDSLUVRSHZRT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-hydroxyacetyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-hydroxyacetyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-glycoloyl-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.6282625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30357072
• LogD (pH = 7.4): -0.30357093
• Log P: -0.30357066
• 摩尔折射率: 75.4743 cm^3
• 极化性: 29.146687 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.63
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3