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

• ChemBase ID: 354361
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCn2c(=O)cccc2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCn1ccccc1=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-12(2)13-10-19(11-14(13)17-24(3,22)23)16(21)7-9-18-8-5-4-6-15(18)20/h4-6,8,12-14,17H,7,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: UBLYTHBREAWPNW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7280466
• LogD (pH = 7.4): -0.728424
• Log P: -0.72804165
• Molar Refractivity: 92.4688 cm^3
• Polarizability: 36.052 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -3.04
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 5