N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(4-methylphenoxy)acetamide

• ChemBase ID: 787798
• Molecular Formular: C19H30N2O4
• Molecular Mass: 350.4525
• Monoisotopic Mass: 350.22055745
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)COc1ccc(cc1)C)C(C)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C(C)C)NC(=O)COc1ccc(cc1)C)CO
• InChI: InChI=1S/C19H30N2O4/c1-13(2)17-8-21(15(10-22)11-23)9-18(17)20-19(24)12-25-16-6-4-14(3)5-7-16/h4-7,13,15,17-18,22-23H,8-12H2,1-3H3,(H,20,24)/t17-,18+/m1/s1
• InChIKey: HKMSLVAHSLMRHQ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(4-methylphenoxy)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-isopropylpyrrolidin-3-yl]-2-(4-methylphenoxy)acetamide
• Synonyms: N-{(3R*,4S*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-isopropyl-3-pyrrolidinyl}-2-(4-methylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147149
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7360826
• LogD (pH = 7.4): 0.025471896
• Log P: 1.0810335
• Molar Refractivity: 96.7724 cm^3
• Polarizability: 38.120277 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.96
• LOG S: -4.28
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8