N-[(3S,4R)-1-[2-(4-hydroxyphenyl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 612712
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H26N2O3/c1-15-2-6-17(7-3-15)20-13-25(14-21(20)24-23(28)18-8-9-18)22(27)12-16-4-10-19(26)11-5-16/h2-7,10-11,18,20-21,26H,8-9,12-14H2,1H3,(H,24,28)/t20-,21+/m0/s1
• InChIKey: UJXVIEDNCKJDOH-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(4-hydroxyphenyl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(4-hydroxyphenyl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-[(4-hydroxyphenyl)acetyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8242044
• LogD (pH = 7.4): 2.820811
• Log P: 2.824248
• Molar Refractivity: 107.8741 cm^3
• Polarizability: 41.661434 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.61
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5