5-{[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-2-methylbenzoic acid

• ChemBase ID: 547845
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)C(C)C)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-9(2)13-7-17(8-14(13)16)22(20,21)11-5-4-10(3)12(6-11)15(18)19/h4-6,9,13-14H,7-8,16H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: HUKQUDKFCLYQMY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-2-methylbenzoic acid
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-ylsulfonyl]-2-methylbenzoic acid
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]sulfonyl}-2-methylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.625548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7075152
• LogD (pH = 7.4): -0.7070052
• Log P: -0.7045374
• Molar Refractivity: 84.3891 cm^3
• Polarizability: 33.420464 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -3.88
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3