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

• ChemBase ID: 396304
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H](NC)C)OC)C1CCCC1
• Canonical SMILES: CN[C@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C18H26N4O3/c1-11(19-2)16(23)20-9-12-8-14-15(21-17(12)25-3)10-22(18(14)24)13-6-4-5-7-13/h8,11,13,19H,4-7,9-10H2,1-3H3,(H,20,23)/t11-/m0/s1
• InChIKey: XZYOFDUSAYDPPF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3147993
• LogD (pH = 7.4): -0.8093375
• Log P: 0.699583
• Molar Refractivity: 94.5406 cm^3
• Polarizability: 36.34026 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -2.98
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6