4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 840686
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H19N3O/c1-16-14-8-11(6-7-17-14)15(19)18-9-12-4-2-3-5-13(12)10-18/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,16,17)/t12-,13+
• InChIKey: AWQIINZJCUUNFM-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.230967
• LogD (pH = 7.4): 1.3187822
• Log P: 1.3200344
• Molar Refractivity: 78.2808 cm^3
• Polarizability: 28.276243 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.65
• LOG S: -2.48
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2