N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 316133
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncccn1)C
• Canonical SMILES: CS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncccn1
• InChI: InChI=1S/C13H20N4O2S/c1-20(18,19)16-12-8-17(7-11(12)10-3-4-10)9-13-14-5-2-6-15-13/h2,5-6,10-12,16H,3-4,7-9H2,1H3/t11-,12+/m1/s1
• InChIKey: NSJRYTVICWYPSA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.44672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5575771
• LogD (pH = 7.4): -0.15719454
• Log P: -0.14830242
• Molar Refractivity: 76.1007 cm^3
• Polarizability: 30.523422 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -1.8
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4