2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 823471
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-22-12-14-6-4-9-19(14)16(20)11-18-10-8-13-5-2-3-7-15(13)17(18)21/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3/t14-/m0/s1
• InChIKey: BZVCDXXQUFJQRI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}isoquinolin-1-one
• Synonyms: 2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237934
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0848876
• LogD (pH = 7.4): 1.0848876
• Log P: 1.0848876
• Molar Refractivity: 84.2874 cm^3
• Polarizability: 31.858395 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.49
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4