2-[4-(hydroxymethyl)phenyl]-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 664375
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)Cc1ccc(cc1)CO)C(C)C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-12(2)15-9-19(24(3,22)23)10-16(15)18-17(21)8-13-4-6-14(11-20)7-5-13/h4-7,12,15-16,20H,8-11H2,1-3H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: VNPBOUPYWVUJSB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16006862
• LogD (pH = 7.4): 0.16006863
• Log P: 0.16006865
• Molar Refractivity: 92.9243 cm^3
• Polarizability: 37.0169 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -2.16
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5