N-[(3S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 447943
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)COc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O4/c1-14(25)23-20-12-24(11-19(20)15-3-7-17(27-2)8-4-15)21(26)13-28-18-9-5-16(22)6-10-18/h3-10,19-20H,11-13H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: WRNVEMKIHZVJGO-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5021902
• LogD (pH = 7.4): 1.5021902
• Log P: 1.5021902
• 摩尔折射率: 101.3726 cm^3
• 极化性: 39.236275 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.9
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6