(1R,3S)-3-{[3-(4-chlorophenyl)propyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 439638
• Molecular Formular: C16H20ClNO3
• Molecular Mass: 309.7879
• Monoisotopic Mass: 309.11317119
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCCc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClNO3/c17-14-7-3-11(4-8-14)2-1-9-18-15(19)12-5-6-13(10-12)16(20)21/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H,18,19)(H,20,21)/t12-,13+/m0/s1
• InChIKey: KEAYLSJFDWKRDH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[3-(4-chlorophenyl)propyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[3-(4-chlorophenyl)propyl]carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[3-(4-chlorophenyl)propyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4493933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0606165
• LogD (pH = 7.4): 0.2973692
• Log P: 3.1468134
• Molar Refractivity: 80.9771 cm^3
• Polarizability: 31.630848 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.47
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6