(3R,4S)-1-[4-(5-methylfuran-2-yl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 389682
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H24N2O2/c1-3-4-16-11-21(12-17(16)20)19(22)15-8-6-14(7-9-15)18-10-5-13(2)23-18/h5-10,16-17H,3-4,11-12,20H2,1-2H3/t16-,17-/m0/s1
• InChIKey: JTXKTJMDVLYXKG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[4-(5-methylfuran-2-yl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[4-(5-methylfuran-2-yl)benzoyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[4-(5-methyl-2-furyl)benzoyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.281981
• LogD (pH = 7.4): 0.71603566
• Log P: 2.6979506
• Molar Refractivity: 91.7414 cm^3
• Polarizability: 36.446182 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.72
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 4