5-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]-2-(3-methylphenyl)pyrimidine

• ChemBase ID: 827708
• Molecular Formular: C18H22N4
• Molecular Mass: 294.39408
• Monoisotopic Mass: 294.18444672
• SMILES: N1(C[C@H]2[C@@H](C1)NCC2)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C18H22N4/c1-13-3-2-4-15(7-13)18-20-8-14(9-21-18)10-22-11-16-5-6-19-17(16)12-22/h2-4,7-9,16-17,19H,5-6,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: GYVGKBDYXMXOQG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]-2-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl]-2-(3-methylphenyl)pyrimidine
• Synonyms: (3aS*,6aS*)-5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4021056
• LogD (pH = 7.4): -0.73987186
• Log P: 2.396605
• Molar Refractivity: 99.6931 cm^3
• Polarizability: 35.103615 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -2.13
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3