N-[(3S,4R)-1-(3-hydroxy-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 440595
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H26N2O4/c1-14-3-5-15(6-4-14)18-12-25(13-19(18)24-22(27)16-7-8-16)23(28)17-9-10-21(29-2)20(26)11-17/h3-6,9-11,16,18-19,26H,7-8,12-13H2,1-2H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: GZEBMSWZAGLBSE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3-hydroxy-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-(3-hydroxy-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-(3-hydroxy-4-methoxybenzoyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.267359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6863377
• LogD (pH = 7.4): 2.6806
• Log P: 2.6864114
• Molar Refractivity: 110.2859 cm^3
• Polarizability: 42.13168 Å^3
• Polar Surface Area: 78.87 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: 2.31
• LOG S: -4.05
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5