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

• ChemBase ID: 586408
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCc2ncccc2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1ccccn1)C
• InChI: InChI=1S/C16H25N3O3S/c1-12(2)14-10-19(11-15(14)18-23(3,21)22)16(20)8-7-13-6-4-5-9-17-13/h4-6,9,12,14-15,18H,7-8,10-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MLGKCFJGPPRYFS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.017933708
• LogD (pH = 7.4): 0.027233103
• Log P: 0.028230615
• Molar Refractivity: 88.1287 cm^3
• Polarizability: 35.503212 Å^3
• Polar Surface Area: 79.37 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: 0.76
• LOG S: -1.02
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5