2-(2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}phenoxy)-N,N-dimethylacetamide

• ChemBase ID: 546265
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(Cc2c(OCC(=O)N(C)C)cccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C20H28N2O2/c1-15-8-9-16-11-22(13-18(16)10-15)12-17-6-4-5-7-19(17)24-14-20(23)21(2)3/h4-8,16,18H,9-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: UEEABPZZIKQDKZ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}phenoxy)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(2-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}phenoxy)-N,N-dimethylacetamide
• Synonyms: N,N-dimethyl-2-(2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.648508
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0970064
• LogD (pH = 7.4): 0.081284784
• Log P: 2.3179584
• Molar Refractivity: 98.0467 cm^3
• Polarizability: 37.824512 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -3.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5