2-(adamantan-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 391715
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H26N2O/c23-19(22-12-18(13-22)17-2-1-3-21-11-17)10-20-7-14-4-15(8-20)6-16(5-14)9-20/h1-3,11,14-16,18H,4-10,12-13H2
• InChIKey: BBLJOSSSTCJJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(adamantan-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• Synonyms: 3-[1-(1-adamantylacetyl)-3-azetidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1520867
• LogD (pH = 7.4): 2.2355058
• Log P: 2.23671
• Molar Refractivity: 89.804 cm^3
• Polarizability: 35.345455 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -2.88
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3