4-{6-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]pyridine-3-carbonyl}morpholine

• ChemBase ID: 730873
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N4O2/c1-19-5-4-14-11-21(12-15(14)19)16-3-2-13(10-18-16)17(22)20-6-8-23-9-7-20/h2-3,10,14-15H,4-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: FFXPETCLGYGNJW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]pyridine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{6-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]pyridine-3-carbonyl}morpholine
• Synonyms: (3aS,6aS)-1-methyl-5-[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5838704
• LogD (pH = 7.4): -0.904444
• Log P: 0.51020384
• Molar Refractivity: 89.86 cm^3
• Polarizability: 33.704884 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.72
• LOG S: -2.2
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2