(1R,3S)-3-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclohexane-1-carboxamide

• ChemBase ID: 449646
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1C[C@@H](N)CCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H]1CCC[C@@H](C1)N)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-28-20-14(11-23-19(26)13-5-4-6-15(22)9-13)10-17-18(24-20)12-25(21(17)27)16-7-2-3-8-16/h10,13,15-16H,2-9,11-12,22H2,1H3,(H,23,26)/t13-,15+/m1/s1
• InChIKey: QTWCICMVSKQSKJ-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.54
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.7822567
• LogD (pH = 7.4): -1.3784024
• Log P: 1.2422701
• Molar Refractivity: 106.4416 cm^3
• Polarizability: 41.127716 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.96686
• H Acceptors: 5