(3R,4S)-1-[(3-methylphenyl)methanesulfonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 750161
• Molecular Formular: C15H24N2O2S
• Molecular Mass: 296.42826
• Monoisotopic Mass: 296.15584902
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)C(C)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CS(=O)(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C15H24N2O2S/c1-11(2)14-8-17(9-15(14)16)20(18,19)10-13-6-4-5-12(3)7-13/h4-7,11,14-15H,8-10,16H2,1-3H3/t14-,15+/m1/s1
• InChIKey: HJOVRJLFFATCCM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(3-methylphenyl)methanesulfonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-[(3-methylphenyl)methanesulfonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-1-[(3-methylbenzyl)sulfonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3113478
• LogD (pH = 7.4): -0.28527436
• Log P: 1.6643157
• Molar Refractivity: 81.7203 cm^3
• Polarizability: 32.926605 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -2.63
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3