3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]benzonitrile

• ChemBase ID: 587821
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H18N2/c17-9-13-4-3-5-14(8-13)10-18-11-15-6-1-2-7-16(15)12-18/h1-5,8,15-16H,6-7,10-12H2/t15-,16+
• InChIKey: NAHGJQSAOCGHGI-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]benzonitrile
• IUPAC Traditional name: 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]benzonitrile
• Synonyms: 3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4308082
• LogD (pH = 7.4): 0.8025469
• Log P: 2.9699717
• Molar Refractivity: 75.3229 cm^3
• Polarizability: 28.596056 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -2.67
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2