1-tert-butyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 436592
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)C2CN(C(=O)C2)C(C)(C)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)20-11-13(7-15(20)21)16(22)19-9-14(10-19)12-5-4-6-18-8-12/h4-6,8,13-14H,7,9-11H2,1-3H3
• InChIKey: VCYQTUUMSBMRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.083644964
• LogD (pH = 7.4): -2.262852E-4
• Log P: 9.778066E-4
• Molar Refractivity: 83.9126 cm^3
• Polarizability: 32.491344 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: 0.22
• LOG S: -1.6
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3