1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 685721
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O2/c1-13-9-19(12-17(13,2)21)16(20)11-18-8-7-14-5-3-4-6-15(14)10-18/h3-6,13,21H,7-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: DJNMGNDOCFKELC-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43455556
• LogD (pH = 7.4): 0.940547
• Log P: 1.090924
• Molar Refractivity: 83.524 cm^3
• Polarizability: 32.39941 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -2.81
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2