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

• ChemBase编号: 536088
• 分子式: C19H20ClFN2O3
• 平均质量: 378.8251032
• 单一同位素质量: 378.11464841
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H20ClFN2O3/c1-11-3-6-18(26-11)15-9-23(10-17(15)22-12(2)24)19(25)7-13-4-5-14(21)8-16(13)20/h3-6,8,15,17H,7,9-10H2,1-2H3,(H,22,24)/t15-,17-/m1/s1
• InChIKey: JFBZPSUUCNZSGY-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.946322
• LogD (pH = 7.4): 1.946322
• Log P: 1.9463221
• 摩尔折射率: 95.8078 cm^3
• 极化性: 36.60643 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4