(3aR,7aS)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 522148
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN2CCOCC2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C22H32N2O3/c1-25-21-8-4-7-20(17-24-15-18-5-2-3-6-19(18)16-24)22(21)27-14-11-23-9-12-26-13-10-23/h2-4,7-8,18-19H,5-6,9-17H2,1H3/t18-,19+
• InChIKey: SINIJCNYEFDHJJ-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{3-methoxy-2-[2-(4-morpholinyl)ethoxy]benzyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4782676
• LogD (pH = 7.4): 0.75632393
• Log P: 2.598677
• Molar Refractivity: 109.6213 cm^3
• Polarizability: 42.46332 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.55
• LOG S: -3.09
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7