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

• ChemBase ID: 574737
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C19H26N4O2/c1-3-18-21-9-11-22(18)10-8-19(24)23-12-16(17(20)13-23)14-4-6-15(25-2)7-5-14/h4-7,9,11,16-17H,3,8,10,12-13,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ZTGXTGNMOLXEFT-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.038049
• LogD (pH = 7.4): -0.9371478
• Log P: 0.86413234
• Molar Refractivity: 96.8677 cm^3
• Polarizability: 37.7538 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.68
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6