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

• ChemBase ID: 745945
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H](N)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@H](N)C)C1CCCC1
• InChI: InChI=1S/C17H24N4O3/c1-10(18)15(22)19-8-11-7-13-14(20-16(11)24-2)9-21(17(13)23)12-5-3-4-6-12/h7,10,12H,3-6,8-9,18H2,1-2H3,(H,19,22)/t10-/m1/s1
• InChIKey: OHUHCKUOQKQVQG-SNVBAGLBSA-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)propanamide
• IUPAC Traditional name: (2R)-2-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• Synonyms: (2R)-2-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.9258175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3871157
• LogD (pH = 7.4): -0.75969374
• Log P: 0.26700258
• Molar Refractivity: 89.766 cm^3
• Polarizability: 34.5056 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -2.84