(2S,4R)-N-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase ID: 822043
• Molecular Formular: C22H25N3O4S
• Molecular Mass: 427.5166
• Monoisotopic Mass: 427.1565773
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ncccc1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)NC2CC2)Sc2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C22H25N3O4S/c1-27-18-8-14(9-19-21(18)29-13-28-19)11-25-12-16(30-20-4-2-3-7-23-20)10-17(25)22(26)24-15-5-6-15/h2-4,7-9,15-17H,5-6,10-13H2,1H3,(H,24,26)/t16-,17+/m1/s1
• InChIKey: NQAMHPNHUWNFED-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-cyclopropyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(2-pyridinylthio)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633302
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2319126
• LogD (pH = 7.4): 2.3488317
• Log P: 2.4218576
• Molar Refractivity: 114.3373 cm^3
• Polarizability: 44.932476 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -3.22
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6