(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 429608
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C22H26N4O2/c1-16-4-6-17(7-5-16)19-13-26(14-20(19)24(2)3)22(27)21-9-8-18(28-21)12-25-11-10-23-15-25/h4-11,15,19-20H,12-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: PNDDIYVBVRDHNN-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2615211
• LogD (pH = 7.4): 0.94643706
• Log P: 2.1745605
• Molar Refractivity: 109.8006 cm^3
• Polarizability: 41.40602 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.25
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5