N-[(3S,4R)-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 317394
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)NC(=O)C)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C16H22N4O4S/c1-3-4-11-8-20(9-15(11)17-10(2)21)25(23,24)12-5-6-13-14(7-12)19-16(22)18-13/h5-7,11,15H,3-4,8-9H2,1-2H3,(H,17,21)(H2,18,19,22)/t11-,15-/m1/s1
• InChIKey: XSGMOXDQLNICNM-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-ylsulfonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.5247 cm^3
• Polarizability: 36.1823 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.396209
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5373177
• LogD (pH = 7.4): 0.53731364
• Log P: 0.5373178

供应商提供(Chembridge)

• Polar Surface Area: 115.13 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 0.46
• LOG S: -2.27