N-[(3S,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 716692
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H22FN3O2/c1-13-6-9-20(27-13)17-11-25(12-19(17)23-14(2)26)10-16-8-7-15-4-3-5-18(22)21(15)24-16/h3-9,17,19H,10-12H2,1-2H3,(H,23,26)/t17-,19-/m1/s1
• InChIKey: MCCOZDXXZFXPRT-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(8-fluoro-2-quinolinyl)methyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.672544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6080809
• LogD (pH = 7.4): 2.057195
• Log P: 2.244643
• 摩尔折射率: 100.0216 cm^3
• 极化性: 39.712025 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4