3-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-methoxyphenyl)propanamide

• ChemBase ID: 764596
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C18H26N4O3/c1-22-10-13-9-19-11-18(13,12-22)17(24)20-8-7-16(23)21-14-5-3-4-6-15(14)25-2/h3-6,13,19H,7-12H2,1-2H3,(H,20,24)(H,21,23)/t13-,18-/m1/s1
• InChIKey: DBWHCJIQXVGSNQ-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-methoxyphenyl)propanamide
• Synonyms: (3aR*,6aR*)-N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.1580806
• LogD (pH = 7.4): -4.127776
• Log P: -0.67221206
• Molar Refractivity: 96.6064 cm^3
• Polarizability: 37.11621 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.21
• LOG S: -2.76
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6