(2S,4S)-4-amino-1-(isoquinoline-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 759219
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C18H22N4O2/c1-11(2)21-17(23)16-8-13(19)10-22(16)18(24)15-5-3-4-12-9-20-7-6-14(12)15/h3-7,9,11,13,16H,8,10,19H2,1-2H3,(H,21,23)/t13-,16-/m0/s1
• InChIKey: RMLLTOMHLYBXGD-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(isoquinoline-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-(isoquinolin-5-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8803267
• LogD (pH = 7.4): -1.6634542
• Log P: 0.07431666
• Molar Refractivity: 91.4557 cm^3
• Polarizability: 36.5103 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.13
• LOG S: -1.93
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3