2-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 632810
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H20N2O4/c1-10-7-17(9-15(10,2)20)14(19)11-4-3-5-12(6-11)21-8-13(16)18/h3-6,10,20H,7-9H2,1-2H3,(H2,16,18)/t10-,15+/m1/s1
• InChIKey: CMNLEJLQBHWMBJ-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.296672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19739237
• LogD (pH = 7.4): -0.19739228
• Log P: -0.19739226
• 摩尔折射率: 77.2133 cm^3
• 极化性: 29.716278 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.24
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4