(2S,4S)-4-amino-N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 540487
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(Cc2c3c(ccc2OC)cccc3)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c(OC)ccc2c1cccc2)N
• InChI: InChI=1S/C19H25N3O2/c1-3-21-19(23)17-10-14(20)11-22(17)12-16-15-7-5-4-6-13(15)8-9-18(16)24-2/h4-9,14,17H,3,10-12,20H2,1-2H3,(H,21,23)/t14-,17-/m0/s1
• InChIKey: LKTVEIPQBCQBTH-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[(2-methoxy-1-naphthyl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8720248
• LogD (pH = 7.4): -0.58676654
• Log P: 1.3611472
• Molar Refractivity: 95.3279 cm^3
• Polarizability: 38.639904 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.43
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5