2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-5-methoxyphenol

• ChemBase ID: 645672
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H19NO3/c1-20-13-6-7-14(15(18)8-13)16(19)17-9-11-4-2-3-5-12(11)10-17/h2-3,6-8,11-12,18H,4-5,9-10H2,1H3/t11-,12+
• InChIKey: UPKWKBHKKPELHZ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-5-methoxyphenol
• IUPAC Traditional name: 2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-5-methoxyphenol
• Synonyms: 2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-5-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.090036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6581283
• LogD (pH = 7.4): 2.5792286
• Log P: 2.6592345
• Molar Refractivity: 78.3745 cm^3
• Polarizability: 29.32049 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.0
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2