(3S,4S)-3-hydroxy-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase ID: 864335
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)Nc2c(OCC(=C)C)cccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)11-23-16-8-6-5-7-14(16)19-18(22)20-9-15(21)17(10-20)24-13(3)4/h5-8,13,15,17,21H,1,9-11H2,2-4H3,(H,19,22)/t15-,17-/m0/s1
• InChIKey: AELXFGWXOBANQJ-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-isopropoxy-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-3-hydroxy-4-isopropoxy-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.842905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.126017
• LogD (pH = 7.4): 2.1260023
• Log P: 2.1260173
• Molar Refractivity: 93.1736 cm^3
• Polarizability: 35.789467 Å^3
• Polar Surface Area: 71.03 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: 1.57
• LOG S: -2.98
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6