N-cyclobutyl-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 474422
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(C)C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-19(2)15-10-20(11-16(15)21)25(23,24)14-8-6-12(7-9-14)17(22)18-13-4-3-5-13/h6-9,13,15-16,21H,3-5,10-11H2,1-2H3,(H,18,22)/t15-,16-/m0/s1
• InChIKey: XVILACDJYFFMIH-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-cyclobutyl-4-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-ylsulfonyl]benzamide
• Synonyms: N-cyclobutyl-4-{[(3S*,4S*)-3-(dimethylamino)-4-hydroxy-1-pyrrolidinyl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6205251
• LogD (pH = 7.4): -0.02030567
• Log P: 0.28763
• Molar Refractivity: 95.4794 cm^3
• Polarizability: 37.587387 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.37
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4