(3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid

• ChemBase编号: 3051
• 分子式: C25H20N2O3S
• 平均质量: 428.5029
• 单一同位素质量: 428.11946351
• SMILES: s1c(cc(c1)c1ccc(cc1)c1ccncc1)C(=O)N[C@H](CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C[C@H](c1ccccc1)NC(=O)c1scc(c1)c1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
• InChIKey: VMTJQZUZINLEKC-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid
• IUPAC传统名: (3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid
• 别名: 3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thien-2-yl]carbonyl}amino)propanoic acid; PF-00356231

登记号

• PubChem SID: 46504539; 160966497
• PubChem CID: 448942

理论计算性质

JChem

• Acid pKa: 4.4631915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5269997
• LogD (pH = 7.4): 1.860558
• Log P: 3.7641969
• 摩尔折射率: 120.1053 cm^3
• 极化性: 48.466946 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

ALOGPS 2.1

• Log P: 4.44
• LOG S: -5.94
• 溶解度: 4.88e-04 g/l

详细说明

DrugBank - DB03367

Drug information: experimental