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

• ChemBase ID: 338600
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc(cc(n1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc(C)cc(n1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C17H25N5O3/c1-11-5-12(2)19-14(18-11)8-21-6-13-7-22(16(25)20(3)4)10-17(13,9-21)15(23)24/h5,13H,6-10H2,1-4H3,(H,23,24)/t13-,17-/m0/s1
• InChIKey: MRRVXFLCGVMPCE-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0972686
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.080717
• LogD (pH = 7.4): -3.4717047
• Log P: -3.0761592
• Molar Refractivity: 92.3696 cm^3
• Polarizability: 35.31087 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -2.61
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3