(2S,3R)-2-[(3-{[(4-fluorophenyl)methyl]amino}phenyl)formamido]-3-hydroxybutanamide

• ChemBase编号: 790808
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N([C@H](C(=O)N)[C@H](O)C)C(=O)c1cc(NCc2ccc(F)cc2)ccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1cccc(c1)NCc1ccc(cc1)F)O
• InChI: InChI=1S/C18H20FN3O3/c1-11(23)16(17(20)24)22-18(25)13-3-2-4-15(9-13)21-10-12-5-7-14(19)8-6-12/h2-9,11,16,21,23H,10H2,1H3,(H2,20,24)(H,22,25)/t11-,16+/m1/s1
• InChIKey: FCUTVUYGQRNOKC-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[(3-{[(4-fluorophenyl)methyl]amino}phenyl)formamido]-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-[(3-{[(4-fluorophenyl)methyl]amino}phenyl)formamido]-3-hydroxybutanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-3-[(4-fluorobenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.386125
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.9951537
• LogD (pH = 7.4): 0.9969622
• Log P: 0.9969854
• 摩尔折射率: 93.4191 cm^3
• 极化性: 34.63598 Å^3
• 极化表面积: 104.45 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: 3
• 质子供体: 4
• Log P: 0.73
• LOG S: -2.34
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7