(2S,4R)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 531095
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H19N3O2/c1-19(16(21)15-7-13(20)9-18-15)10-12-4-2-3-11-8-17-6-5-14(11)12/h2-6,8,13,15,18,20H,7,9-10H2,1H3/t13-,15+/m1/s1
• InChIKey: JLQKMZHJXQQQSE-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-hydroxy-N-(5-isoquinolinylmethyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3137858
• LogD (pH = 7.4): -1.8443072
• Log P: -0.108152054
• Molar Refractivity: 79.9037 cm^3
• Polarizability: 32.45493 Å^3
• Polar Surface Area: 65.46 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: -0.73
• LOG S: -1.97
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3