N-(2,3-dihydro-1H-inden-2-yl)-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 842735
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NC2Cc3c(C2)cccc3)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N2O4S/c23-18-8-9-22(13-18)27(25,26)19-7-3-6-16(12-19)20(24)21-17-10-14-4-1-2-5-15(14)11-17/h1-7,12,17-18,23H,8-11,13H2,(H,21,24)/t18-/m1/s1
• InChIKey: VNVMBPNFUZKGLT-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]benzamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4718347
• LogD (pH = 7.4): 1.4718348
• Log P: 1.4718348
• Molar Refractivity: 103.1907 cm^3
• Polarizability: 40.09761 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.47
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3