(2R)-2-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methoxypropanamide

• ChemBase ID: 488533
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H](N)COC)OC)C1CCCC1
• Canonical SMILES: COC[C@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)N
• InChI: InChI=1S/C18H26N4O4/c1-25-10-14(19)16(23)20-8-11-7-13-15(21-17(11)26-2)9-22(18(13)24)12-5-3-4-6-12/h7,12,14H,3-6,8-10,19H2,1-2H3,(H,20,23)/t14-/m1/s1
• InChIKey: BAELQUYTENPBAJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methoxypropanamide
• IUPAC Traditional name: (2R)-2-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methoxypropanamide
• Synonyms: (2R)-2-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917545
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3151462
• LogD (pH = 7.4): -0.63995993
• Log P: -0.13678089
• Molar Refractivity: 96.0609 cm^3
• Polarizability: 37.06275 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.21
• LOG S: -3.33
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 7