(3S,4S)-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 509474
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(CS(=O)(=O)C)cc1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)c1ccc(cn1)CS(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-10(2)12-7-17(8-13(12)15(18)19)14-5-4-11(6-16-14)9-22(3,20)21/h4-6,10,12-13H,7-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: LZLUFIXIDQQDFY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-[5-(methanesulfonylmethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9920428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.71855736
• LogD (pH = 7.4): -1.8664528
• Log P: -0.64927673
• Molar Refractivity: 84.8959 cm^3
• Polarizability: 32.996704 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -1.37
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5