N-[(3S,4R)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 832913
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O/c1-15-3-5-17(6-4-15)20-13-26(12-16-9-19(10-23)25(2)11-16)14-21(20)24-22(27)18-7-8-18/h3-6,9,11,18,20-21H,7-8,12-14H2,1-2H3,(H,24,27)/t20-,21+/m0/s1
• InChIKey: KSKUZEPGWYRNLT-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(5-cyano-1-methylpyrrol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23641825
• LogD (pH = 7.4): 2.0105417
• Log P: 2.87071
• Molar Refractivity: 106.7673 cm^3
• Polarizability: 40.83911 Å^3
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.84
• Polar Surface Area: 61.06 Å^2
• Rotatable Bonds: 5