(2S,4S)-4-(benzylamino)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 750621
• Molecular Formular: C29H37N5O
• Molecular Mass: 471.63698
• Monoisotopic Mass: 471.29981083
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccccc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccccc1)CC
• InChI: InChI=1S/C29H37N5O/c1-3-33(4-2)27-14-12-24(13-15-27)21-34-22-26(31-19-23-9-6-5-7-10-23)17-28(34)29(35)32-20-25-11-8-16-30-18-25/h5-16,18,26,28,31H,3-4,17,19-22H2,1-2H3,(H,32,35)/t26-,28-/m0/s1
• InChIKey: PAFILOKMLONILM-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(benzylamino)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(benzylamino)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(benzylamino)-1-[4-(diethylamino)benzyl]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.012772988
• LogD (pH = 7.4): 1.7886586
• Log P: 3.6580477
• Molar Refractivity: 143.4346 cm^3
• Polarizability: 55.420147 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.34
• LOG S: -4.42
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 8