1-(4-{[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl}phenyl)-3-methylurea

• ChemBase ID: 725636
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-20-18(23)21-14-7-9-15(10-8-14)26(24,25)22-11-16(17(19)12-22)13-5-3-2-4-6-13/h2-10,16-17H,11-12,19H2,1H3,(H2,20,21,23)/t16-,17+/m1/s1
• InChIKey: MOLBRARZSAYDLW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl}phenyl)-3-methylurea
• IUPAC Traditional name: 1-{4-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-ylsulfonyl]phenyl}-3-methylurea
• Synonyms: N-(4-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl}phenyl)-N'-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.720501
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9752955
• LogD (pH = 7.4): -0.6348126
• Log P: 0.9188152
• Molar Refractivity: 101.4735 cm^3
• Polarizability: 39.383377 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -3.84
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3