N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzamide

• ChemBase ID: 757265
• Molecular Formular: C17H25FN4O3S
• Molecular Mass: 384.4688032
• Monoisotopic Mass: 384.1631399
• SMILES: S(=O)(=O)(N1C[C@H](NCC1)C)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C17H25FN4O3S/c1-12-11-22(6-5-19-12)26(24,25)16-4-2-3-13(7-16)17(23)21-10-15-8-14(18)9-20-15/h2-4,7,12,14-15,19-20H,5-6,8-11H2,1H3,(H,21,23)/t12-,14+,15+/m1/s1
• InChIKey: IAVAYRWPVMTDEI-SNPRPXQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(3R)-3-methylpiperazin-1-ylsulfonyl]benzamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990038
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.920012
• LogD (pH = 7.4): -1.889252
• Log P: -0.17385298
• Molar Refractivity: 96.72 cm^3
• Polarizability: 38.215157 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.52
• LOG S: -2.45
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4