(5S)-5-[({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 447110
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: n1(ncc(c1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)c1c(F)cccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cnn(c1)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C21H22FN5O/c22-19-6-1-2-7-20(19)27-13-16(11-24-27)12-26(14-17-5-3-4-10-23-17)15-18-8-9-21(28)25-18/h1-7,10-11,13,18H,8-9,12,14-15H2,(H,25,28)/t18-/m0/s1
• InChIKey: AOTRMYRWUOHZEI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[1-(2-fluorophenyl)pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.640296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2763547
• LogD (pH = 7.4): 2.0144958
• Log P: 2.0400684
• 摩尔折射率: 105.0714 cm^3
• 极化性: 40.65019 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7