2-{2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 857951
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: COc1ccc2c(c1OC)ccn(c2=O)CC(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C20H25N3O4/c1-26-17-6-5-15-14(19(17)27-2)7-9-22(20(15)25)12-18(24)23-10-13-4-3-8-21-16(13)11-23/h5-7,9,13,16,21H,3-4,8,10-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: QCEGQXVIVKCMKH-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-{2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1-one
• Synonyms: 5,6-dimethoxy-2-{2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.80009
• LogD (pH = 7.4): -1.7765304
• Log P: 0.38511387
• Molar Refractivity: 101.5359 cm^3
• Polarizability: 38.860115 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.57
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4