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

• ChemBase编号: 746067
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cc(F)ccc1n1cccn1)Cc1ccncc1
• InChI: InChI=1S/C21H22FN5O/c22-18-2-4-20(27-11-1-8-24-27)17(12-18)14-26(13-16-6-9-23-10-7-16)15-19-3-5-21(28)25-19/h1-2,4,6-12,19H,3,5,13-15H2,(H,25,28)/t19-/m0/s1
• InChIKey: MFCUFPOCUALDDF-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.467736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16291647
• LogD (pH = 7.4): 1.5241227
• Log P: 1.9585966
• 摩尔折射率: 105.5936 cm^3
• 极化性: 40.642174 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: 0.64
• LOG S: -1.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7