(2S)-1-({4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 436835
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1c(c(cnc1c1ccc(CN2[C@H](C(=O)O)CCC2)cc1)F)N(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1ccc(cc1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C18H21FN4O2/c1-22(2)17-14(19)10-20-16(21-17)13-7-5-12(6-8-13)11-23-9-3-4-15(23)18(24)25/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,24,25)/t15-/m0/s1
• InChIKey: JELRGDGNCKDVKS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-({4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid
• 别名: 1-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]benzyl}-L-proline

理论计算性质

JChem

• Acid pKa: 1.3899626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44249642
• LogD (pH = 7.4): 0.44938555
• Log P: 0.4497888
• 摩尔折射率: 105.0055 cm^3
• 极化性: 35.66127 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.42
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5