N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 368716
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: N1(c2nc(ncc2)C)C[C@@H]([C@H](C1)NC(=O)CNS(=O)(=O)C)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ccnc(n1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)20-8-12(11-3-4-11)13(9-20)19-15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: PRTXYNHYEFFQDS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-methyl-4-pyrimidinyl)-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.149379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.096546
• LogD (pH = 7.4): -0.27624115
• Log P: -0.2420331
• Molar Refractivity: 90.2173 cm^3
• Polarizability: 35.01335 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.21
• LOG S: -2.91
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5