2-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 555792
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1C[C@H]2[C@@H](C1)CNC2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C19H23N3O4/c1-25-16-4-3-15-14(18(16)26-2)5-6-21(19(15)24)11-17(23)22-9-12-7-20-8-13(12)10-22/h3-6,12-13,20H,7-11H2,1-2H3/t12-,13+
• InChIKey: YBLGYHVAOPEMCL-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-{2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1-one
• Synonyms: 2-{2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.287868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6996636
• LogD (pH = 7.4): -3.5880008
• Log P: -0.4592689
• Molar Refractivity: 97.2739 cm^3
• Polarizability: 37.024788 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: 1.2
• LOG S: -2.83
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4