(3S,4R)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 712908
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H20FN3O4/c1-11-6-12(2)23(19(27)21-11)10-17(24)22-8-15(16(9-22)18(25)26)13-4-3-5-14(20)7-13/h3-7,15-16H,8-10H2,1-2H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: KJGFSHQLFCRZJR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1244597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8106834
• LogD (pH = 7.4): -2.5036664
• Log P: 0.57973844
• 摩尔折射率: 96.3812 cm^3
• 极化性: 36.003834 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4