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

• ChemBase ID: 693857
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H15N3O/c16-7-14-6-5-11(8-17-14)15(19)18-9-12-3-1-2-4-13(12)10-18/h1-2,5-6,8,12-13H,3-4,9-10H2/t12-,13+
• InChIKey: ZQAUMLZQKVVDNS-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4947448
• LogD (pH = 7.4): 1.4947453
• Log P: 1.4947453
• Molar Refractivity: 73.1231 cm^3
• Polarizability: 27.135164 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.98
• LOG S: -2.15
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 1