N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methanesulfonylbenzamide

• ChemBase ID: 700786
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2(CCNC2)O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)NCC1(O)CNCC1
• InChI: InChI=1S/C13H18N2O4S/c1-20(18,19)11-4-2-3-10(7-11)12(16)15-9-13(17)5-6-14-8-13/h2-4,7,14,17H,5-6,8-9H2,1H3,(H,15,16)
• InChIKey: TZPBSJIFNBOQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methanesulfonylbenzamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-methanesulfonylbenzamide
• Synonyms: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-(methylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: -1.2946641
• Molar Refractivity: 75.5096 cm^3
• Polarizability: 29.823261 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.707455
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.5229926
• LogD (pH = 7.4): -3.987589

供应商提供(Chembridge)

• Log P: -1.57
• LOG S: -1.34
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3