(3S,4S)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 714490
• Molecular Formular: C15H15ClN4O3
• Molecular Mass: 334.7576
• Monoisotopic Mass: 334.08326804
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H15ClN4O3/c16-9-3-17-15-18-12(7-20(15)4-9)13(21)19-5-10(8-1-2-8)11(6-19)14(22)23/h3-4,7-8,10-11H,1-2,5-6H2,(H,22,23)/t10-,11+/m0/s1
• InChIKey: VXVZXFGILUQQBK-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6464586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3388615
• LogD (pH = 7.4): -2.814099
• Log P: 0.51246643
• Molar Refractivity: 83.5401 cm^3
• Polarizability: 31.09702 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.02
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3