3-methanesulfonyl-N-[(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 572630
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)Cc1[nH]nc(c1)C)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1[nH]nc(c1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-11(2)14-9-20(8-13-7-12(3)18-19-13)10-15(14)17-16(21)5-6-24(4,22)23/h7,11,14-15H,5-6,8-10H2,1-4H3,(H,17,21)(H,18,19)/t14-,15+/m1/s1
• InChIKey: ONFHGJASGHPWPJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-N-[(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinyl}-3-(methylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6385208
• LogD (pH = 7.4): -0.7938417
• Log P: -0.7592669
• Molar Refractivity: 94.8736 cm^3
• Polarizability: 37.211555 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.85
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7