(3S,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 821627
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(c(onc1C)C)CCN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C20H29N3O2/c1-14-18(15(2)25-21-14)10-11-23-12-19(20(13-23)22(3)4)16-6-8-17(24-5)9-7-16/h6-9,19-20H,10-13H2,1-5H3/t19-,20+/m0/s1
• InChIKey: XYQFNQSUNHWINP-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2477796
• LogD (pH = 7.4): 0.24674293
• Log P: 2.3210833
• Molar Refractivity: 102.0992 cm^3
• Polarizability: 38.845634 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -2.5
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 6