(3R,4S)-4-cyclopropyl-1-(pyridine-3-sulfonyl)pyrrolidin-3-amine

• ChemBase ID: 698173
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cnccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C12H17N3O2S/c13-12-8-15(7-11(12)9-3-4-9)18(16,17)10-2-1-5-14-6-10/h1-2,5-6,9,11-12H,3-4,7-8,13H2/t11-,12+/m1/s1
• InChIKey: AXACFJMATKOKDP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(pyridine-3-sulfonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(pyridine-3-sulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(pyridin-3-ylsulfonyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.268195
• LogD (pH = 7.4): -2.241325
• Log P: -0.29264024
• Molar Refractivity: 68.1326 cm^3
• Polarizability: 27.685638 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.55
• LOG S: -0.61
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 2