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

• ChemBase ID: 724230
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)c1ccc(cc1)OC)N(C)C)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N(C)C)S(=O)(=O)C
• InChI: InChI=1S/C14H22N2O3S/c1-15(2)14-10-16(20(4,17)18)9-13(14)11-5-7-12(19-3)8-6-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: HKXVJEDFZKWOPK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-methanesulfonyl-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-methanesulfonyl-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(methylsulfonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8264079
• LogD (pH = 7.4): -0.12730184
• Log P: 0.33440527
• Molar Refractivity: 79.4206 cm^3
• Polarizability: 31.850878 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -1.6
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3