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

• ChemBase ID: 605927
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)Cn2c(=O)c3c(cc2)c(c(cc3)OC)OC)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H23N3O4/c1-25-16-4-3-14-13(18(16)26-2)6-7-21(19(14)24)11-17(23)22-8-5-12-9-20-10-15(12)22/h3-4,6-7,12,15,20H,5,8-11H2,1-2H3/t12-,15+/m0/s1
• InChIKey: YAHAQCUFUQQFIL-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.24487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.293483
• LogD (pH = 7.4): -2.908029
• Log P: -0.059454784
• Molar Refractivity: 96.9349 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: 1.25
• LOG S: -2.87
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4