1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 340933
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)CC(c2cc(c(cc2)OC)OC)N)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1C[C@@H]2[C@H](C1)CC=CC2)N
• InChI: InChI=1S/C19H26N2O3/c1-23-17-8-7-13(9-18(17)24-2)16(20)10-19(22)21-11-14-5-3-4-6-15(14)12-21/h3-4,7-9,14-16H,5-6,10-12,20H2,1-2H3/t14-,15+,16?
• InChIKey: OAMZBWMQTNUGTR-XYPWUTKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one
• Synonyms: 1-(3,4-dimethoxyphenyl)-3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-oxo-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3640115
• LogD (pH = 7.4): 0.1828401
• Log P: 1.3980772
• Molar Refractivity: 94.5282 cm^3
• Polarizability: 36.653008 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.72
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5