3-[(3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}phenyl)formamido]-N,N-dimethylpropanamide

• ChemBase ID: 749522
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: S(=O)(=O)(N1[C@@H](CO)CCC1)c1cc(C(=O)NCCC(=O)N(C)C)ccc1
• Canonical SMILES: OC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCCC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O5S/c1-19(2)16(22)8-9-18-17(23)13-5-3-7-15(11-13)26(24,25)20-10-4-6-14(20)12-21/h3,5,7,11,14,21H,4,6,8-10,12H2,1-2H3,(H,18,23)/t14-/m1/s1
• InChIKey: SUGWSMXOUSEUTK-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}phenyl)formamido]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-({3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]phenyl}formamido)-N,N-dimethylpropanamide
• Synonyms: N-[3-(dimethylamino)-3-oxopropyl]-3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.768187
• LogD (pH = 7.4): -0.7681869
• Log P: -0.7681868
• Molar Refractivity: 97.8875 cm^3
• Polarizability: 38.048336 Å^3
• Polar Surface Area: 107.02 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: -0.73
• LOG S: -2.68
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 6