3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 730110
• Molecular Formular: C12H25N3O2S
• Molecular Mass: 275.4108
• Monoisotopic Mass: 275.16674806
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H25N3O2S/c1-14(2)18(16,17)7-3-6-15-8-11(10-4-5-10)12(13)9-15/h10-12H,3-9,13H2,1-2H3/t11-,12+/m1/s1
• InChIKey: SABCGBSHUXXDAM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.1522374
• LogD (pH = 7.4): -3.2548378
• Log P: -0.9587004
• Molar Refractivity: 73.1488 cm^3
• Polarizability: 29.748266 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -0.66
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5