(2S,4S)-4-[(naphthalen-1-ylmethyl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 836430
• Molecular Formular: C31H32N4O
• Molecular Mass: 476.61198
• Monoisotopic Mass: 476.25761166
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)C/C=C/c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NCc1cccc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C31H32N4O/c36-31(34-21-25-11-7-17-32-20-25)30-19-28(23-35(30)18-8-12-24-9-2-1-3-10-24)33-22-27-15-6-14-26-13-4-5-16-29(26)27/h1-17,20,28,30,33H,18-19,21-23H2,(H,34,36)/b12-8+/t28-,30-/m0/s1
• InChIKey: OIPLWPXLYYLDLA-DLUMFLDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(naphthalen-1-ylmethyl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[(naphthalen-1-ylmethyl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(1-naphthylmethyl)amino]-1-[(2E)-3-phenyl-2-propen-1-yl]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.152294
• LogD (pH = 7.4): 2.3227088
• Log P: 4.4357805
• Molar Refractivity: 146.2776 cm^3
• Polarizability: 58.03102 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.92
• LOG S: -4.72
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9