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

• ChemBase ID: 678520
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1([C@H](C(=O)NCCc2cc(OC)ccc2)C[C@@H](C1)N)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)[C@@H]1C[C@@H](CN1C)N
• InChI: InChI=1S/C15H23N3O2/c1-18-10-12(16)9-14(18)15(19)17-7-6-11-4-3-5-13(8-11)20-2/h3-5,8,12,14H,6-7,9-10,16H2,1-2H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: NFWZHMADCFXIOR-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9282331
• LogD (pH = 7.4): -1.6449822
• Log P: 0.30352363
• Molar Refractivity: 78.8841 cm^3
• Polarizability: 31.108429 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: 0.23
• LOG S: -2.73
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5