N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 655328
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: N1(C[C@H](NC(=O)c2occc2)[C@H](C1)CCC)CC(N)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccco1)CC(N)(C)C
• InChI: InChI=1S/C16H27N3O2/c1-4-6-12-9-19(11-16(2,3)17)10-13(12)18-15(20)14-7-5-8-21-14/h5,7-8,12-13H,4,6,9-11,17H2,1-3H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: HSEJJHZHVZTDRA-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]furan-2-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-methylpropyl)-4-propyl-3-pyrrolidinyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8947265
• LogD (pH = 7.4): -1.1077402
• Log P: 1.343284
• Molar Refractivity: 83.6349 cm^3
• Polarizability: 32.61353 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: 1.66
• LOG S: -2.76
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6