5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 699915
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cn(c(=O)cc1)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C14H19N3O2/c1-16-6-10(4-5-13(16)18)14(19)17-7-11(9-2-3-9)12(15)8-17/h4-6,9,11-12H,2-3,7-8,15H2,1H3/t11-,12+/m1/s1
• InChIKey: OKVFUTQXMJFTQP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1-methylpyridin-2-one
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-1-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7645705
• LogD (pH = 7.4): -2.7600715
• Log P: -0.7855952
• Molar Refractivity: 72.837 cm^3
• Polarizability: 27.800093 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.05
• LOG S: -1.52
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 2