3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]benzonitrile

• ChemBase ID: 435537
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C17H18N2O/c1-12-5-6-15-10-19(11-16(15)7-12)17(20)14-4-2-3-13(8-14)9-18/h2-5,8,15-16H,6-7,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: GZLNGALLZCDLCU-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]benzonitrile
• IUPAC Traditional name: 3-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
• Synonyms: 3-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5699284
• LogD (pH = 7.4): 2.5699286
• Log P: 2.5699286
• Molar Refractivity: 79.934 cm^3
• Polarizability: 29.864851 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.35
• LOG S: -3.42
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1