(3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 465241
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: N1(c2ncccc2F)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1ncccc1F
• InChI: InChI=1S/C18H22FN3O/c1-21(2)17-12-22(18-16(19)5-4-10-20-18)11-15(17)13-6-8-14(23-3)9-7-13/h4-10,15,17H,11-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: FLXFGKHZCHONCM-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(3-fluoro-2-pyridinyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13882054
• LogD (pH = 7.4): 1.4902989
• Log P: 3.0230794
• Molar Refractivity: 90.4199 cm^3
• Polarizability: 34.101192 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: 2.46
• LOG S: -2.59
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4