N-(2-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide

• ChemBase ID: 401816
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H26N2O4/c1-13-11-21(12-19(13,24)16-5-6-16)18(23)15-3-7-17(8-4-15)25-10-9-20-14(2)22/h3-4,7-8,13,16,24H,5-6,9-12H2,1-2H3,(H,20,22)/t13-,19+/m1/s1
• InChIKey: YFIIFFLKAMFMME-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• IUPAC Traditional name: N-(2-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• Synonyms: N-[2-(4-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}phenoxy)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5771989
• LogD (pH = 7.4): 0.57719904
• Log P: 0.57719916
• Molar Refractivity: 93.8935 cm^3
• Polarizability: 36.332413 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.0
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6