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

• ChemBase编号: 389523
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-16-7-8-22(28-16)20-14-25(15-21(20)24-17(2)27)12-18-5-3-6-19(11-18)13-26-10-4-9-23-26/h3-11,20-21H,12-15H2,1-2H3,(H,24,27)/t20-,21-/m1/s1
• InChIKey: PXZGDJXRBULLBL-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.249883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82720006
• LogD (pH = 7.4): 0.93045324
• Log P: 2.0151477
• 摩尔折射率: 119.9221 cm^3
• 极化性: 41.604534 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.53
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6