(2S)-2-(methoxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 534597
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-26-17-19-12-7-15-24(19)22(25)23-20-13-5-6-14-21(20)27-16-8-11-18-9-3-2-4-10-18/h2-6,9-10,13-14,19H,7-8,11-12,15-17H2,1H3,(H,23,25)/t19-/m0/s1
• InChIKey: QKFSIQXMTVCCNF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.043383
• LogD (pH = 7.4): 4.043369
• Log P: 4.0433836
• Molar Refractivity: 108.0776 cm^3
• Polarizability: 41.233852 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.79
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8