1-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 497170
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC[C@H]1NCCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C16H19N3O2/c20-15-13-6-2-1-5-12(13)14(10-19-15)16(21)18-9-7-11-4-3-8-17-11/h1-2,5-6,10-11,17H,3-4,7-9H2,(H,18,21)(H,19,20)/t11-/m0/s1
• InChIKey: FPCGYAYVCVFUOH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 1-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-2H-isoquinoline-4-carboxamide
• Synonyms: 1-oxo-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.754235
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.847467
• LogD (pH = 7.4): -2.7507505
• Log P: -0.12390589
• Molar Refractivity: 80.9549 cm^3
• Polarizability: 30.836245 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.35
• LOG S: -2.89
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4