(3S,4S)-4-cyclopropyl-1-(4-methanesulfonylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 642476
• Molecular Formular: C16H19NO5S
• Molecular Mass: 337.39076
• Monoisotopic Mass: 337.09839371
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H19NO5S/c1-23(21,22)12-6-4-11(5-7-12)15(18)17-8-13(10-2-3-10)14(9-17)16(19)20/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: MHQGIDPPXVZLOO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(4-methanesulfonylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(4-methanesulfonylbenzoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[4-(methylsulfonyl)benzoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5355103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4286889
• LogD (pH = 7.4): -2.8356457
• Log P: 0.5288309
• Molar Refractivity: 84.3793 cm^3
• Polarizability: 33.021435 Å^3
• Polar Surface Area: 91.75 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: -0.37
• LOG S: -1.34
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4