(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(naphthalen-2-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 470526
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc2c(cc1)cccc2)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1ccc2c(c1)cccc2)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H33N3O3/c1-19(2)31-17-24(30-16-21-7-9-22-5-3-4-6-23(22)13-21)15-25(31)28(32)29-12-11-20-8-10-26-27(14-20)34-18-33-26/h3-10,13-14,19,24-25,30H,11-12,15-18H2,1-2H3,(H,29,32)/t24-,25-/m0/s1
• InChIKey: HVWVZMLYCBAIJX-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(naphthalen-2-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-[(2-naphthylmethyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.379063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6302837
• LogD (pH = 7.4): 2.0868688
• Log P: 4.0043416
• Molar Refractivity: 133.1926 cm^3
• Polarizability: 53.709415 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.75
• LOG S: -3.76
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7