(2R)-2-amino-N-{[(4-fluoro-2-methylphenyl)carbamoyl]methyl}-4-methylpentanamide

• ChemBase编号: 556164
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: C(=O)(NCC(=O)Nc1c(cc(cc1)F)C)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)Nc1ccc(cc1C)F)N)C
• InChI: InChI=1S/C15H22FN3O2/c1-9(2)6-12(17)15(21)18-8-14(20)19-13-5-4-11(16)7-10(13)3/h4-5,7,9,12H,6,8,17H2,1-3H3,(H,18,21)(H,19,20)/t12-/m1/s1
• InChIKey: WFYIFYGFZBVHBE-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[(4-fluoro-2-methylphenyl)carbamoyl]methyl}-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-{[(4-fluoro-2-methylphenyl)carbamoyl]methyl}-4-methylpentanamide
• 别名: D-leucyl-N~1~-(4-fluoro-2-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.143387
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.82722104
• LogD (pH = 7.4): 0.8568577
• Log P: 1.6605408
• 摩尔折射率: 80.5093 cm^3
• 极化性: 30.443768 Å^3
• 极化表面积: 84.22 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: 3
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.17
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6