1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase ID: 563278
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-27-17-8-5-15(6-9-17)18-13-25(14-19(18)22)21(26)10-7-16-12-24-11-3-2-4-20(24)23-16/h2-6,8-9,11-12,18-19H,7,10,13-14,22H2,1H3/t18-,19+/m1/s1
• InChIKey: RTQYEPIEBSJZTG-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• Synonyms: (3R*,4S*)-1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6847372
• LogD (pH = 7.4): -0.668846
• Log P: 0.9628662
• Molar Refractivity: 104.5278 cm^3
• Polarizability: 40.290905 Å^3
• Polar Surface Area: 72.86 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: 2.02
• LOG S: -3.58
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5