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

• ChemBase编号: 494203
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1(ncc(c1)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1)c1c(F)cccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C21H23FN4O2/c1-14-7-8-21(28-14)17-12-25(13-19(17)24-15(2)27)10-16-9-23-26(11-16)20-6-4-3-5-18(20)22/h3-9,11,17,19H,10,12-13H2,1-2H3,(H,24,27)/t17-,19-/m1/s1
• InChIKey: ITKQFVDYVYUJMT-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15629964
• LogD (pH = 7.4): 1.5672982
• Log P: 2.0913348
• 摩尔折射率: 104.9842 cm^3
• 极化性: 40.190918 Å^3
• 极化表面积: 63.3 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: 2.57
• LOG S: -4.18
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5