5-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 571694
• Molecular Formular: C13H17N3O5S
• Molecular Mass: 327.35618
• Monoisotopic Mass: 327.08889166
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)CO)O)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C13H17N3O5S/c17-7-8-3-4-16(6-12(8)18)22(20,21)9-1-2-10-11(5-9)15-13(19)14-10/h1-2,5,8,12,17-18H,3-4,6-7H2,(H2,14,15,19)/t8-,12+/m1/s1
• InChIKey: UFLKRYNTARICOE-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-ylsulfonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]sulfonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.393619
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0558944
• LogD (pH = 7.4): -1.0558984
• Log P: -1.0558943
• Molar Refractivity: 81.7511 cm^3
• Polarizability: 30.76027 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.3
• LOG S: -1.79
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 2