1-[1-(4-chlorophenyl)cyclobutaneamido]cyclopentane-1-carboxylic acid

• ChemBase ID: 738702
• Molecular Formular: C17H20ClNO3
• Molecular Mass: 321.7986
• Monoisotopic Mass: 321.11317119
• SMILES: C(=O)(NC1(C(=O)O)CCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(C1(CCC1)c1ccc(cc1)Cl)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C17H20ClNO3/c18-13-6-4-12(5-7-13)16(8-3-9-16)14(20)19-17(15(21)22)10-1-2-11-17/h4-7H,1-3,8-11H2,(H,19,20)(H,21,22)
• InChIKey: IWNFDYFSOGSHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-chlorophenyl)cyclobutaneamido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[1-(4-chlorophenyl)cyclobutaneamido]cyclopentane-1-carboxylic acid
• Synonyms: 1-({[1-(4-chlorophenyl)cyclobutyl]carbonyl}amino)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.860877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.129019
• LogD (pH = 7.4): 0.53908134
• Log P: 3.7724478
• Molar Refractivity: 83.3012 cm^3
• Polarizability: 32.744667 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -3.9
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4