1-{1-[3-(4-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}pyrrolidine

• ChemBase ID: 498014
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)C2(N3CCCC3)CCCCC2)CC(C1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CN(C1)C(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-17-7-9-18(10-8-17)25-19-15-22(16-19)20(24)21(11-3-2-4-12-21)23-13-5-6-14-23/h7-10,19H,2-6,11-16H2,1H3
• InChIKey: BQWMWVMQZNTFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(4-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}pyrrolidine
• IUPAC Traditional name: 1-{1-[3-(4-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}pyrrolidine
• Synonyms: 1-(1-{[3-(4-methylphenoxy)azetidin-1-yl]carbonyl}cyclohexyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5135671
• LogD (pH = 7.4): 2.024597
• Log P: 3.7874906
• Molar Refractivity: 99.5779 cm^3
• Polarizability: 39.101444 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: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -4.85
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4