(3R,4S)-1-methanesulfonyl-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 608003
• Molecular Formular: C10H22N2O2S
• Molecular Mass: 234.35888
• Monoisotopic Mass: 234.14019895
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)C(C)C)N(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C10H22N2O2S/c1-8(2)9-6-12(15(5,13)14)7-10(9)11(3)4/h8-10H,6-7H2,1-5H3/t9-,10+/m1/s1
• InChIKey: PQMRDSOWQKSIGG-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-methanesulfonyl-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-methanesulfonyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-(methylsulfonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 25.267164 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6092458
• LogD (pH = 7.4): -0.83649784
• Log P: 0.08986033
• Molar Refractivity: 62.012 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -0.88