4-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1-methylpiperazin-2-one

• ChemBase ID: 441701
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)N2CC(=O)N(CC2)C)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C17H23N3O5S/c1-18-8-9-19(11-16(18)22)17(23)13-4-2-6-15(10-13)26(24,25)20-7-3-5-14(20)12-21/h2,4,6,10,14,21H,3,5,7-9,11-12H2,1H3/t14-/m0/s1
• InChIKey: VZQWIVXVQQXUAN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]benzoyl}-1-methylpiperazin-2-one
• Synonyms: 4-(3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-1-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95304847
• LogD (pH = 7.4): -0.95304847
• Log P: -0.95304847
• Molar Refractivity: 96.1158 cm^3
• Polarizability: 37.33696 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.57
• LOG S: -1.95
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3