N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase ID: 826557
• Molecular Formular: C11H20N2O4S
• Molecular Mass: 276.3525
• Monoisotopic Mass: 276.11437813
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCO)C1CC1)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H20N2O4S/c1-18(16,17)13-6-9(8-2-3-8)10(7-13)12-11(15)4-5-14/h8-10,14H,2-7H2,1H3,(H,12,15)/t9-,10+/m1/s1
• InChIKey: DBNHEZRSIFWZRA-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-hydroxypropanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-hydroxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9508827
• LogD (pH = 7.4): -1.9508827
• Log P: -1.9508827
• Molar Refractivity: 65.9859 cm^3
• Polarizability: 26.793736 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.43
• LOG S: -1.3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4