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

• ChemBase ID: 742195
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H]1NC(=O)CCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H]1CCCC(=O)N1)C1CCCC1
• InChI: InChI=1S/C20H26N4O4/c1-28-19-12(10-21-18(26)15-7-4-8-17(25)22-15)9-14-16(23-19)11-24(20(14)27)13-5-2-3-6-13/h9,13,15H,2-8,10-11H2,1H3,(H,21,26)(H,22,25)/t15-/m0/s1
• InChIKey: YOLCYBKIJVHMMX-HNNXBMFYSA-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)-6-oxopiperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-oxopiperidine-2-carboxamide
• Synonyms: (2S)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-oxopiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.708714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4006085
• LogD (pH = 7.4): 0.40042385
• Log P: 0.40061286
• Molar Refractivity: 101.9575 cm^3
• Polarizability: 39.02464 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.32
• LOG S: -3.05
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5