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

• ChemBase编号: 386216
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: N1(C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)c1c(F)cncc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1ccncc1F
• InChI: InChI=1S/C16H18FN3O2/c1-10-3-4-16(22-10)12-8-20(9-14(12)19-11(2)21)15-5-6-18-7-13(15)17/h3-7,12,14H,8-9H2,1-2H3,(H,19,21)/t12-,14-/m1/s1
• InChIKey: NPSBPFCPEXYCJJ-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.297141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28365558
• LogD (pH = 7.4): 0.9210633
• Log P: 0.954491
• 摩尔折射率: 80.3515 cm^3
• 极化性: 30.038538 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3