6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 329709
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@@H]2[C@H](C1)CNC2)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1C[C@@H]2[C@H](C1)CNC2)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H25N5O2/c29-22(26-9-15-7-16-3-1-2-4-21(16)25-8-15)20-6-5-19(27-23(20)30)14-28-12-17-10-24-11-18(17)13-28/h1-8,17-18,24H,9-14H2,(H,26,29)(H,27,30)/t17-,18+
• InChIKey: NZXSFYUFPMYAMU-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 6-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.140269
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.5608764
• LogD (pH = 7.4): -3.2157915
• Log P: -0.9705747
• Molar Refractivity: 116.7768 cm^3
• Polarizability: 45.52934 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.43
• LOG S: -3.08
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5