N-cyclopropyl-3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 433667
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N1CCCC1)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O4S/c22-17-12-21(11-16(17)20-8-1-2-9-20)26(24,25)15-5-3-4-13(10-15)18(23)19-14-6-7-14/h3-5,10,14,16-17,22H,1-2,6-9,11-12H2,(H,19,23)/t16-,17-/m0/s1
• InChIKey: SSKXMZOHROOOJO-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-cyclopropyl-3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-ylsulfonyl]benzamide
• Synonyms: N-cyclopropyl-3-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.671135
• LogD (pH = 7.4): -0.06536484
• Log P: 0.2488588
• Molar Refractivity: 98.4194 cm^3
• Polarizability: 38.702927 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: 0.77
• LOG S: -2.62
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4