N-[(3S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 482736
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)COc1ccc(F)cc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O4/c1-12-3-8-18(26-12)16-9-22(10-17(16)21-13(2)23)19(24)11-25-15-6-4-14(20)5-7-15/h3-8,16-17H,9-11H2,1-2H3,(H,21,23)/t16-,17-/m1/s1
• InChIKey: FZOBHRGZRUHPTF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(4-fluorophenoxy)acetyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.857324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0248411
• LogD (pH = 7.4): 1.0248412
• Log P: 1.0248412
• 摩尔折射率: 92.2432 cm^3
• 极化性: 35.395947 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 1.91
• LOG S: -3.46
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5