methyl (2S)-2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}-3-phenylpropanoate

• ChemBase ID: 660735
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(cc(oc1CC)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)CN1CCCC1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(c(o1)CC)CN1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-3-19-17(15-24-11-7-8-12-24)14-20(28-19)21(25)23-18(22(26)27-2)13-16-9-5-4-6-10-16/h4-6,9-10,14,18H,3,7-8,11-13,15H2,1-2H3,(H,23,25)/t18-/m0/s1
• InChIKey: LECDBLBLTJZHMM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}-3-phenylpropanoate
• Synonyms: methyl (2S)-2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]amino}-3-phenylpropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44402894
• LogD (pH = 7.4): 2.2170663
• Log P: 3.0260549
• Molar Refractivity: 108.148 cm^3
• Polarizability: 41.372215 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -4.93
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 9