(3S,4S)-1-(5-chloro-2-methoxybenzenesulfonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 854859
• Molecular Formular: C15H18ClNO5S
• Molecular Mass: 359.82512
• Monoisotopic Mass: 359.05942136
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cl
• InChI: InChI=1S/C15H18ClNO5S/c1-22-13-5-4-10(16)6-14(13)23(20,21)17-7-11(9-2-3-9)12(8-17)15(18)19/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: IKNQWLLPYPSMBA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5-chloro-2-methoxybenzenesulfonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(5-chloro-2-methoxybenzenesulfonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5518444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.05149385
• LogD (pH = 7.4): -1.4689584
• Log P: 1.8902862
• Molar Refractivity: 84.7232 cm^3
• Polarizability: 33.929996 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -3.98
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4