1-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 715023
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H23N3O2/c1-9-14(10(2)17-15(9)11(3)20)16(21)19-7-12-5-6-18(4)13(12)8-19/h12-13,17H,5-8H2,1-4H3/t12-,13+/m0/s1
• InChIKey: XJCKMIQQOUUDAL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.467915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.698761
• LogD (pH = 7.4): 0.015684593
• Log P: 0.51439077
• Molar Refractivity: 83.4303 cm^3
• Polarizability: 31.108961 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.3
• LOG S: -2.88
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2