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

• ChemBase编号: 691867
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C23H26N2O3/c1-15-7-9-22(27-15)19-6-4-5-18(11-19)12-25-13-20(21(14-25)24-17(3)26)23-10-8-16(2)28-23/h4-11,20-21H,12-14H2,1-3H3,(H,24,26)/t20-,21-/m1/s1
• InChIKey: KCQUKLCUBXULJF-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.07151023
• LogD (pH = 7.4): 1.6861777
• Log P: 2.7698479
• 摩尔折射率: 109.0829 cm^3
• 极化性: 43.029762 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: 3.8
• LOG S: -5.2
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 5