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

• ChemBase ID: 361585
• Molecular Formular: C16H20ClNO3S
• Molecular Mass: 341.8529
• Monoisotopic Mass: 341.08524219
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCCSc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClNO3S/c17-13-4-6-14(7-5-13)22-9-1-8-18-15(19)11-2-3-12(10-11)16(20)21/h4-7,11-12H,1-3,8-10H2,(H,18,19)(H,20,21)/t11-,12+/m0/s1
• InChIKey: ASHDAPGEQVEXMB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.386685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9313464
• LogD (pH = 7.4): 0.17699762
• Log P: 3.0752304
• Molar Refractivity: 88.771 cm^3
• Polarizability: 34.68046 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.24
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7