(3aR,7aS)-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 649481
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: n1n(cc(n1)CN1C[C@H]2[C@@H](C1)CC=CC2)c1ccccc1
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H20N4/c1-2-8-17(9-3-1)21-13-16(18-19-21)12-20-10-14-6-4-5-7-15(14)11-20/h1-5,8-9,13-15H,6-7,10-12H2/t14-,15+
• InChIKey: ZKSOJTWIRBJJEN-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15709887
• LogD (pH = 7.4): 1.927054
• Log P: 2.90029
• Molar Refractivity: 85.7978 cm^3
• Polarizability: 32.953415 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -2.83
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3