(3S,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 336116
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C12H17N3O4S/c1-14-6-11(13-7-14)20(18,19)15-4-9(8-2-3-8)10(5-15)12(16)17/h6-10H,2-5H2,1H3,(H,16,17)/t9-,10+/m0/s1
• InChIKey: QHSQBDWWCZMFGQ-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(1-methylimidazol-4-ylsulfonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.687834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7815228
• LogD (pH = 7.4): -3.2094777
• Log P: -0.1702053
• Molar Refractivity: 71.6202 cm^3
• Polarizability: 28.141243 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -0.64
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3