3-methanesulfonyl-N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]propanamide

• ChemBase ID: 861573
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: N1(c2nc(ncc2)C)C[C@@H]([C@H](C1)CCC)NC(=O)CCS(=O)(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)c1ccnc(n1)C
• InChI: InChI=1S/C16H26N4O3S/c1-4-5-13-10-20(15-6-8-17-12(2)18-15)11-14(13)19-16(21)7-9-24(3,22)23/h6,8,13-14H,4-5,7,9-11H2,1-3H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: JGCUOWRTECSTIQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-methanesulfonyl-N-[(3R,4S)-1-(2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]propanamide
• Synonyms: N-[(3R*,4S*)-1-(2-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.006959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.25065878
• LogD (pH = 7.4): 0.56274843
• Log P: 0.5961553
• Molar Refractivity: 94.2577 cm^3
• Polarizability: 36.401905 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: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.34
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7