(3S,4S)-1-phenylmethanesulfonyl-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 400270
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)Cc1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C15H21NO4S/c1-11(2)13-8-16(9-14(13)15(17)18)21(19,20)10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: DBMAMQHZQBCXRL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-phenylmethanesulfonyl-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-phenylmethanesulfonylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(benzylsulfonyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.10207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2580074
• LogD (pH = 7.4): -1.4278618
• Log P: 1.669775
• Molar Refractivity: 79.8448 cm^3
• Polarizability: 32.02671 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.27
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4