(3aR,7aS)-2-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 391478
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(C(=O)C2CN(CC2)CCOC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H26N2O2/c1-20-9-8-17-7-6-15(10-17)16(19)18-11-13-4-2-3-5-14(13)12-18/h2-3,13-15H,4-12H2,1H3/t13-,14+,15?
• InChIKey: XXPUGQRCHBVYJJ-YIONKMFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4721687
• LogD (pH = 7.4): -0.9182725
• Log P: 0.7672858
• Molar Refractivity: 81.2747 cm^3
• Polarizability: 31.197205 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -2.29
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4