N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase ID: 584647
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1cncnc1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1cncnc1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)5-4-16(21)19-15-10-20(9-14(15)13-2-3-13)8-12-6-17-11-18-7-12/h6-7,11,13-15H,2-5,8-10H2,1H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: OQFBYCBDSIFWHF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871325
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3723707
• LogD (pH = 7.4): -1.5358706
• Log P: -1.5020585
• Molar Refractivity: 91.5793 cm^3
• Polarizability: 36.133144 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.92
• LOG S: -1.44
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7