1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 365021
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COc1cc(CC(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)cc(c1OC)OC
• InChI: InChI=1S/C20H27NO4/c1-13-5-6-15-11-21(12-16(15)7-13)19(22)10-14-8-17(23-2)20(25-4)18(9-14)24-3/h5,8-9,15-16H,6-7,10-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: YFYWKUNLUIQZCS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: (3aR*,7aS*)-5-methyl-2-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.220984
• LogD (pH = 7.4): 2.220984
• Log P: 2.220984
• Molar Refractivity: 97.6534 cm^3
• Polarizability: 37.65071 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.43
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5