N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 502769
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N([C@H]1[C@@H](CNC1)O)C(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C15H20N2O4/c1-2-13(18)10-3-5-11(6-4-10)21-9-15(20)17-12-7-16-8-14(12)19/h3-6,12,14,16,19H,2,7-9H2,1H3,(H,17,20)/t12-,14-/m1/s1
• InChIKey: IFYXDGVMESFEHC-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.607233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3331187
• LogD (pH = 7.4): -2.3793302
• Log P: -0.13802156
• 摩尔折射率: 76.7425 cm^3
• 极化性: 30.283855 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.19
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6