(2S,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 661641
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1n[nH]c2c1cc(cc2)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1n[nH]c2c1cc(OC)cc2)N
• InChI: InChI=1S/C15H21N5O2/c1-17-15(21)14-5-9(16)7-20(14)8-13-11-6-10(22-2)3-4-12(11)18-19-13/h3-4,6,9,14H,5,7-8,16H2,1-2H3,(H,17,21)(H,18,19)/t9-,14+/m1/s1
• InChIKey: OQROUSNMPWVTPL-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078638
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5704277
• LogD (pH = 7.4): -2.5175788
• Log P: -0.58060384
• Molar Refractivity: 83.622 cm^3
• Polarizability: 33.574802 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.76
• LOG S: -2.07
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 4