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

• ChemBase ID: 651916
• Molecular Formular: C12H22N2O5S
• Molecular Mass: 306.37848
• Monoisotopic Mass: 306.12494281
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCS(=O)(=O)N)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCS(=O)(=O)N)C
• InChI: InChI=1S/C12H22N2O5S/c1-8(2)9-6-14(7-10(9)12(16)17)11(15)4-3-5-20(13,18)19/h8-10H,3-7H2,1-2H3,(H,16,17)(H2,13,18,19)/t9-,10+/m0/s1
• InChIKey: MXOBHVYQPUZBNS-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[4-(aminosulfonyl)butanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9515135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4140737
• LogD (pH = 7.4): -4.0442224
• Log P: -0.8579835
• Molar Refractivity: 72.5934 cm^3
• Polarizability: 29.296999 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.28
• LOG S: -2.5
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 6