N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase ID: 674609
• Molecular Formular: C13H26N2O4S
• Molecular Mass: 306.42154
• Monoisotopic Mass: 306.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C(C)C)C
• Canonical SMILES: COC(C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C13H26N2O4S/c1-9(2)10-7-15(20(6,17)18)8-11(10)14-12(16)13(3,4)19-5/h9-11H,7-8H2,1-6H3,(H,14,16)/t10-,11+/m1/s1
• InChIKey: ILZYQMJNZXXSGL-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-methoxy-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07951282
• LogD (pH = 7.4): -0.079513
• Log P: -0.07951282
• Molar Refractivity: 77.0471 cm^3
• Polarizability: 31.225447 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -1.92
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4