(2S,4S)-4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 704471
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1([C@H](C(=O)N[C@@H](c2cc(OC)ccc2)C)C[C@@H](C1)N)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C15H23N3O2/c1-10(11-5-4-6-13(7-11)20-3)17-15(19)14-8-12(16)9-18(14)2/h4-7,10,12,14H,8-9,16H2,1-3H3,(H,17,19)/t10-,12+,14+/m1/s1
• InChIKey: WJWWJTOHPJMEQX-OSMZGAPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7487042
• LogD (pH = 7.4): -1.5142491
• Log P: 0.43143743
• Molar Refractivity: 78.5479 cm^3
• Polarizability: 31.105968 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -2.75
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4