(3S,4R)-4-(3-fluorophenyl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 520181
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1cnc(nc1)NCCC)C(=O)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O2/c1-2-6-21-19-22-8-13(9-23-19)10-24-11-16(17(12-24)18(25)26)14-4-3-5-15(20)7-14/h3-5,7-9,16-17H,2,6,10-12H2,1H3,(H,25,26)(H,21,22,23)/t16-,17+/m0/s1
• InChIKey: CFKUKJZRRJABBK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9241278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28148392
• LogD (pH = 7.4): -0.31222567
• Log P: -0.28174272
• 摩尔折射率: 99.0873 cm^3
• 极化性: 36.83709 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -5.75
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7