(2S,4S)-1-benzyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 780699
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C25H29N3O2/c1-26-25(29)23-14-20(17-28(23)16-18-8-4-3-5-9-18)27-15-22-21-11-7-6-10-19(21)12-13-24(22)30-2/h3-13,20,23,27H,14-17H2,1-2H3,(H,26,29)/t20-,23-/m0/s1
• InChIKey: CMFKBNBXFBXKKJ-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-4-{[(2-methoxy-1-naphthyl)methyl]amino}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0018844436
• LogD (pH = 7.4): 1.5956736
• Log P: 3.1613927
• Molar Refractivity: 119.9665 cm^3
• Polarizability: 48.269184 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.83
• LOG S: -2.79
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6