4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 492549
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H23N3O2/c23-18-9-16(12-21(18)13-17-7-3-4-8-20-17)19(24)22-10-14-5-1-2-6-15(14)11-22/h1-4,7-8,14-16H,5-6,9-13H2/t14-,15+,16?
• InChIKey: BPNMHZQTAREYFN-XYPWUTKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43294695
• LogD (pH = 7.4): 0.4504062
• Log P: 0.45063373
• Molar Refractivity: 91.7902 cm^3
• Polarizability: 35.200943 Å^3
• Polar Surface Area: 53.51 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: 0.87
• LOG S: -1.02
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3