(3S,4S)-4-cyclopropyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 390452
• Molecular Formular: C16H21NO5S
• Molecular Mass: 339.40664
• Monoisotopic Mass: 339.11404378
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H21NO5S/c1-10-3-6-14(22-2)15(7-10)23(20,21)17-8-12(11-4-5-11)13(9-17)16(18)19/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: BQWUMLQVILHXLB-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6747167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.023567522
• LogD (pH = 7.4): -1.5158203
• Log P: 1.799663
• Molar Refractivity: 84.9596 cm^3
• Polarizability: 33.750484 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: 2.39
• LOG S: -3.32
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4