(2S,4S)-1-benzyl-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 593704
• Molecular Formular: C29H35N5O
• Molecular Mass: 469.6211
• Monoisotopic Mass: 469.28416077
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C29H35N5O/c1-33(2)27-14-12-23(13-15-27)10-7-17-31-26-18-28(29(35)32-20-25-11-6-16-30-19-25)34(22-26)21-24-8-4-3-5-9-24/h3-16,19,26,28,31H,17-18,20-22H2,1-2H3,(H,32,35)/b10-7+/t26-,28-/m0/s1
• InChIKey: OMTMTMUFLVTBKT-ARFDUNJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-4-({(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}amino)-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26689222
• LogD (pH = 7.4): 1.9482911
• Log P: 3.5543475
• Molar Refractivity: 144.256 cm^3
• Polarizability: 55.2616 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.74
• LOG S: -4.69
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 9