(3S,4R)-1-(3-fluoropyridin-4-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 317773
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)c1c(F)cncc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1ccncc1F
• InChI: InChI=1S/C18H22FN3O/c1-21(2)18-12-22(17-8-9-20-10-16(17)19)11-15(18)13-4-6-14(23-3)7-5-13/h4-10,15,18H,11-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: IHNJLRJXZHAKBJ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-fluoropyridin-4-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(3-fluoropyridin-4-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(3-fluoro-4-pyridinyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4067492
• LogD (pH = 7.4): 0.7877143
• Log P: 2.4286218
• Molar Refractivity: 90.1064 cm^3
• Polarizability: 34.09678 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -2.53
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4