(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 425229
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(=O)Nc2ccc(cc2)CCCCCC)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCCCCCc1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-2-3-4-5-6-17-7-9-18(10-8-17)22-21(26)24-15-19(20(25)16-24)23-11-13-27-14-12-23/h7-10,19-20,25H,2-6,11-16H2,1H3,(H,22,26)/t19-,20-/m0/s1
• InChIKey: YWPCEBWBTYEETQ-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4000287
• LogD (pH = 7.4): 3.0964825
• Log P: 3.1190786
• Molar Refractivity: 108.1946 cm^3
• Polarizability: 41.587048 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.91
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7