2-[(3S,4R)-3-cyclopropyl-4-(pyridine-2-amido)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 823830
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2ncccc2)C1)C1CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccccn1
• InChI: InChI=1S/C15H19N3O3/c19-14(20)9-18-7-11(10-4-5-10)13(8-18)17-15(21)12-3-1-2-6-16-12/h1-3,6,10-11,13H,4-5,7-9H2,(H,17,21)(H,19,20)/t11-,13+/m1/s1
• InChIKey: POXGXNZMXGKTTM-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-(pyridine-2-amido)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-cyclopropyl-4-(pyridine-2-amido)pyrrolidin-1-yl]acetic acid
• Synonyms: {(3S*,4R*)-3-cyclopropyl-4-[(2-pyridinylcarbonyl)amino]-1-pyrrolidinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.4996827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3221436
• LogD (pH = 7.4): -2.3301923
• Log P: -2.322152
• Molar Refractivity: 75.9383 cm^3
• Polarizability: 29.465796 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -3.73
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5