1-(1-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 343956
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)cc1)C)C(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)c1ccc(cc1)n1c(C)cc(c1C)C(=O)C
• InChI: InChI=1S/C23H28N2O3/c1-14-12-24(13-23(14,28)19-7-8-19)22(27)18-5-9-20(10-6-18)25-15(2)11-21(16(25)3)17(4)26/h5-6,9-11,14,19,28H,7-8,12-13H2,1-4H3/t14-,23+/m1/s1
• InChIKey: XROJFDSTEBKFHW-FATZIPQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}-2,5-dimethylpyrrol-3-yl)ethanone
• Synonyms: 1-[1-(4-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]carbonyl}phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6312962
• LogD (pH = 7.4): 2.6312964
• Log P: 2.6312964
• Molar Refractivity: 120.4913 cm^3
• Polarizability: 42.299343 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.62
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4