(5S)-5-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 406241
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c12nc(cc(c1cccc2F)O)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cc(O)c2c(n1)c(F)ccc2)Cc1ccccn1
• InChI: InChI=1S/C21H21FN4O2/c22-18-6-3-5-17-19(27)10-16(25-21(17)18)13-26(11-14-4-1-2-9-23-14)12-15-7-8-20(28)24-15/h1-6,9-10,15H,7-8,11-13H2,(H,24,28)(H,25,27)/t15-/m0/s1
• InChIKey: PFWNQJFEIAWQLK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(8-fluoro-4-hydroxyquinolin-2-yl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.965724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.651257
• LogD (pH = 7.4): 1.884433
• Log P: 1.8898112
• 摩尔折射率: 102.0897 cm^3
• 极化性: 40.788074 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.55
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6