1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

• ChemBase ID: 361778
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(C(=O)C(=O)N2C[C@@H]3[C@H](C2)CCN3C)c(cc2n1cccc2)c1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)C(=O)c1c(cc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-24-12-10-17-14-25(15-20(17)24)23(28)22(27)21-19(16-7-3-2-4-8-16)13-18-9-5-6-11-26(18)21/h2-9,11,13,17,20H,10,12,14-15H2,1H3/t17-,20+/m0/s1
• InChIKey: JNALXRXHQBIZND-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• Synonyms: 2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxo-1-(2-phenylindolizin-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.2382 cm^3
• Polarizability: 43.751137 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.08364364
• LogD (pH = 7.4): 1.8009536
• Log P: 2.3072746

供应商提供(Chembridge)

• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -3.72