3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase ID: 837850
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: S(=O)(=O)(N1[C@@H](CO)CCC1)c1cc(C(=O)NCCc2nccnc2)ccc1
• Canonical SMILES: OC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C18H22N4O4S/c23-13-16-4-2-10-22(16)27(25,26)17-5-1-3-14(11-17)18(24)21-7-6-15-12-19-8-9-20-15/h1,3,5,8-9,11-12,16,23H,2,4,6-7,10,13H2,(H,21,24)/t16-/m1/s1
• InChIKey: OIGZWQSRMOCDHA-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-[2-(pyrazin-2-yl)ethyl]benzamide
• Synonyms: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(2-pyrazin-2-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.969227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.515984
• LogD (pH = 7.4): -0.51597965
• Log P: -0.5159795
• Molar Refractivity: 99.9639 cm^3
• Polarizability: 39.08443 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.56
• LOG S: -2.88
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6