(2R)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid

• ChemBase编号: 535168
• 分子式: C16H15F3N2O3S
• 平均质量: 372.3621096
• 单一同位素质量: 372.07554801
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@@H](C(=O)O)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@@H](C(=O)O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C16H15F3N2O3S/c1-2-3-13-20-12(7-25-13)15(22)21-11(16(23)24)6-8-4-9(17)14(19)10(18)5-8/h4-5,7,11H,2-3,6H2,1H3,(H,21,22)(H,23,24)/t11-/m1/s1
• InChIKey: QLUZVRCVWDRWIU-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC传统名: (2R)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]-3-(3,4,5-trifluorophenyl)propanoic acid
• 别名: 3,4,5-trifluoro-N-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-D-phenylalanine

理论计算性质

JChem

• Acid pKa: 3.5542278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5516543
• LogD (pH = 7.4): 0.13294496
• Log P: 3.4915543
• 摩尔折射率: 84.3848 cm^3
• 极化性: 31.43891 Å^3
• 极化表面积: 79.29 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.88
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 7