(3R,4R)-1-[4-(methoxymethyl)benzoyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 757742
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(C(=O)c2ccc(cc2)COC)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: COCc1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H25NO3/c1-12(2)17(20)11-18(9-13(17)3)16(19)15-7-5-14(6-8-15)10-21-4/h5-8,12-13,20H,9-11H2,1-4H3/t13-,17-/m1/s1
• InChIKey: QYCLHMNIDLHUEK-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[4-(methoxymethyl)benzoyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-isopropyl-1-[4-(methoxymethyl)benzoyl]-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-isopropyl-1-[4-(methoxymethyl)benzoyl]-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.95
• LOG S: -2.14
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 83.406 cm^3
• Polarizability: 32.15159 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.951295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.05251
• LogD (pH = 7.4): 2.0525103
• Log P: 2.0525103