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

• ChemBase ID: 679782
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(c1nc(nc(c1)CCC)C)C2)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H27N5O3/c1-5-6-14-7-15(20-12(2)19-14)22-8-13-9-23(17(26)21(3)4)11-18(13,10-22)16(24)25/h7,13H,5-6,8-11H2,1-4H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: WKESBGCWAMPCMW-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(2-methyl-6-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(2-methyl-6-propylpyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-(2-methyl-6-propylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9393516
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1037425
• LogD (pH = 7.4): -1.6287969
• Log P: -1.0963906
• Molar Refractivity: 98.3191 cm^3
• Polarizability: 36.768982 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.93
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4