N-cyclobutyl-3-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 523395
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CC(N2CCCC2)CC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCC(C1)N1CCCC1)NC1CCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(20-16-6-4-7-16)15-5-3-8-18(13-15)26(24,25)22-12-9-17(14-22)21-10-1-2-11-21/h3,5,8,13,16-17H,1-2,4,6-7,9-12,14H2,(H,20,23)
• InChIKey: BDDUTLNICIHIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-cyclobutyl-3-[3-(pyrrolidin-1-yl)pyrrolidin-1-ylsulfonyl]benzamide
• Synonyms: 3-(1,3'-bipyrrolidin-1'-ylsulfonyl)-N-cyclobutylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9004096
• LogD (pH = 7.4): 0.8320514
• Log P: 1.3837222
• Molar Refractivity: 101.9233 cm^3
• Polarizability: 39.888477 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.81
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4