(3aS,6aS)-2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 794921
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: [C@@]12([C@H](CN(c3nc(nc(c3)CC)N3CCOCC3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C18H27N5O3/c1-3-14-8-15(20-17(19-14)22-4-6-26-7-5-22)23-10-13-9-21(2)11-18(13,12-23)16(24)25/h8,13H,3-7,9-12H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: JAFULBUEQZKIAI-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0131843
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.9031894
• LogD (pH = 7.4): -1.5758275
• Log P: -1.4038023
• Molar Refractivity: 99.8015 cm^3
• Polarizability: 37.11595 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.46
• LOG S: -5.15
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4