(3S,4S)-4-(propan-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 523766
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)14-10-20(11-15(14)18(22)23)17(21)16-6-5-13(24-16)9-19-7-3-4-8-19/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: FKHBPDLHJUTREI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0604925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2331688
• LogD (pH = 7.4): -1.3181618
• Log P: -1.227467
• Molar Refractivity: 90.53 cm^3
• Polarizability: 34.593853 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.79
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5