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

• ChemBase编号: 526137
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H22N2O4/c1-11-8-19(10-17(11,22)13-5-6-13)16(21)12-3-2-4-14(7-12)23-9-15(18)20/h2-4,7,11,13,22H,5-6,8-10H2,1H3,(H2,18,20)/t11-,17+/m1/s1
• InChIKey: UVQDWSBVCMFFGY-DIFFPNOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22637694
• LogD (pH = 7.4): 0.22637695
• Log P: 0.22637707
• 摩尔折射率: 84.4067 cm^3
• 极化性: 32.66454 Å^3
• 极化表面积: 92.86 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: 2
• Log P: -0.11
• LOG S: -2.74
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5