1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 701717
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C14H19N3O2/c15-12-8-17(7-11(12)10-4-5-10)14(19)9-16-6-2-1-3-13(16)18/h1-3,6,10-12H,4-5,7-9,15H2/t11-,12+/m1/s1
• InChIKey: XLADPVWXGUMLGG-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 1-{2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-2-oxoethyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.276405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7216802
• LogD (pH = 7.4): -2.7174528
• Log P: -0.7426657
• Molar Refractivity: 72.9224 cm^3
• Polarizability: 27.800093 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.43
• LOG S: -2.05
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3