N-[(3R,4S)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 474382
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)CCn2c(=O)cccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C16H25N3O4S/c1-3-6-13-11-19(12-14(13)17-24(2,22)23)16(21)8-10-18-9-5-4-7-15(18)20/h4-5,7,9,13-14,17H,3,6,8,10-12H2,1-2H3/t13-,14-/m0/s1
• InChIKey: XTXIIVNDNCJIFQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[3-(2-oxopyridin-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5704958
• LogD (pH = 7.4): -0.5707734
• Log P: -0.5704921
• Molar Refractivity: 92.5212 cm^3
• Polarizability: 36.052 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -3.2
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 6