(3aS,6aS)-5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 736258
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nc(nc(c2C)C)N(C)C)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nc(nc(c1C)C)N(C)C)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-6-7-22-9-18(16(25)26)10-23(8-13(18)15(22)24)14-11(2)12(3)19-17(20-14)21(4)5/h6,13H,1,7-10H2,2-5H3,(H,25,26)/t13-,18+/m0/s1
• InChIKey: UEIKDELAEYCRIL-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0574045
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.62623835
• LogD (pH = 7.4): -0.8848868
• Log P: -0.6418323
• Molar Refractivity: 99.9772 cm^3
• Polarizability: 36.524426 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.63
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5