(2S,4R)-4-amino-N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 689061
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1oc(cc1)Sc1ccc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)Sc1ccc(cc1)C)N
• InChI: InChI=1S/C19H25N3O2S/c1-3-21-19(23)17-10-14(20)11-22(17)12-15-6-9-18(24-15)25-16-7-4-13(2)5-8-16/h4-9,14,17H,3,10-12,20H2,1-2H3,(H,21,23)/t14-,17+/m1/s1
• InChIKey: YPATWGCRHGRBEA-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-({5-[(4-methylphenyl)thio]-2-furyl}methyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62309474
• LogD (pH = 7.4): 0.44358128
• Log P: 2.38105
• Molar Refractivity: 101.784 cm^3
• Polarizability: 39.861202 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -4.45
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6