1-{2-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}pyrrolidine

• ChemBase ID: 754585
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C21H24N2O2/c1-16-7-6-8-17(13-16)25-18-14-23(15-18)21(24)19-9-2-3-10-20(19)22-11-4-5-12-22/h2-3,6-10,13,18H,4-5,11-12,14-15H2,1H3
• InChIKey: JTZWGSHTEUUHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}pyrrolidine
• IUPAC Traditional name: 1-{2-[3-(3-methylphenoxy)azetidine-1-carbonyl]phenyl}pyrrolidine
• Synonyms: 1-(2-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}phenyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8303185
• LogD (pH = 7.4): 3.8307867
• Log P: 3.8307927
• Molar Refractivity: 100.194 cm^3
• Polarizability: 37.769825 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -3.52
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4