5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-chloro-1,2-dihydropyridin-2-one

• ChemBase ID: 437009
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CCN3C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C13H16ClN3O2/c1-16-3-2-8-6-17(7-11(8)16)13(19)9-4-10(14)12(18)15-5-9/h4-5,8,11H,2-3,6-7H2,1H3,(H,15,18)/t8-,11+/m0/s1
• InChIKey: BKVZJIQJLSLNHW-GZMMTYOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-chloro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3-chloro-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.337272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.246649
• LogD (pH = 7.4): -1.5265118
• Log P: -0.59269416
• Molar Refractivity: 73.7219 cm^3
• Polarizability: 27.847506 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.28
• LOG S: -1.47
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1