N-[(3S,4R)-1-{[3-(furan-2-yl)phenyl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 345049
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(c2occc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H24N2O3/c1-15-8-9-22(27-15)19-13-24(14-20(19)23-16(2)25)12-17-5-3-6-18(11-17)21-7-4-10-26-21/h3-11,19-20H,12-14H2,1-2H3,(H,23,25)/t19-,20-/m1/s1
• InChIKey: CJQDMHXIUHBMHJ-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.135628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26447418
• LogD (pH = 7.4): 1.494324
• Log P: 2.5702865
• 摩尔折射率: 103.9332 cm^3
• 极化性: 41.26493 Å^3
• 极化表面积: 58.62 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: 3.34
• LOG S: -4.71
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 5