1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 523212
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C17H24N4O2/c1-3-16-19-7-9-20(16)8-6-17(22)21-10-13(14(18)11-21)15-5-4-12(2)23-15/h4-5,7,9,13-14H,3,6,8,10-11,18H2,1-2H3/t13-,14-/m0/s1
• InChIKey: QMYSZFVRSWDJFD-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4327242
• LogD (pH = 7.4): -1.1657131
• Log P: 0.38678324
• Molar Refractivity: 87.7383 cm^3
• Polarizability: 33.87655 Å^3
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.24
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 5