2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6-chloroimidazo[1,2-a]pyrimidine

• ChemBase ID: 372088
• Molecular Formular: C14H16ClN5O
• Molecular Mass: 305.76274
• Monoisotopic Mass: 305.10433784
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C14H16ClN5O/c1-18-3-2-9-5-19(8-12(9)18)13(21)11-7-20-6-10(15)4-16-14(20)17-11/h4,6-7,9,12H,2-3,5,8H2,1H3/t9-,12+/m0/s1
• InChIKey: IAKOHTRRDPKZHW-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6680863
• LogD (pH = 7.4): -0.8975571
• Log P: 0.067819394
• Molar Refractivity: 81.3647 cm^3
• Polarizability: 30.161867 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.01
• LOG S: -2.75
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 1