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

• ChemBase ID: 593754
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(C(=O)C(Nc2cc(OC)ccc2)CC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCC(C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O2/c1-3-18(20-16-9-6-10-17(11-16)23-2)19(22)21-12-14-7-4-5-8-15(14)13-21/h4-6,9-11,14-15,18,20H,3,7-8,12-13H2,1-2H3/t14-,15+,18?
• InChIKey: XZIORGKYBZPRFN-MVVMVCHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[(3-methoxyphenyl)amino]butan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-[(3-methoxyphenyl)amino]butan-1-one
• Synonyms: N-{1-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]propyl}-3-methoxyaniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.663807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.697114
• LogD (pH = 7.4): 2.6972632
• Log P: 2.6972651
• Molar Refractivity: 94.4337 cm^3
• Polarizability: 35.594753 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.21
• LOG S: -4.23
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5