(3S,4S)-4-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 327376
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CC
• InChI: InChI=1S/C19H28N2O4/c1-4-20(5-2)9-14-8-15(12(3)25-14)18(22)21-10-16(13-6-7-13)17(11-21)19(23)24/h8,13,16-17H,4-7,9-11H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: MGWZCMFCEJOUJI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0481772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1231894
• LogD (pH = 7.4): -1.1682385
• Log P: -1.1163703
• Molar Refractivity: 95.9562 cm^3
• Polarizability: 36.35112 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.43
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7