5-{[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 328770
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)ccc(c2)S(=O)(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c18-14-10-21(9-13(14)11-4-2-1-3-5-11)25(23,24)12-6-7-15-16(8-12)20-17(22)19-15/h1-8,13-14H,9-10,18H2,(H2,19,20,22)/t13-,14+/m1/s1
• InChIKey: OEZYEUWRPIGHGR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.398032
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9309716
• LogD (pH = 7.4): -0.5904875
• Log P: 0.9631378
• Molar Refractivity: 96.9739 cm^3
• Polarizability: 36.81304 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.16
• LOG S: -2.8
• Polar Surface Area: 112.05 Å^2
• Rotatable Bonds: 2