(3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 862523
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-6-22-15(13(2)16(12)25)9-23-7-14-8-24(18-20-4-3-5-21-18)11-19(14,10-23)17(26)27/h3-6,14H,7-11H2,1-2H3,(H,22,25)(H,26,27)/t14-,19-/m1/s1
• InChIKey: PZBAOUSAVDUSKP-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5119715
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.8978456
• LogD (pH = 7.4): -1.94726
• Log P: -1.8969029
• Molar Refractivity: 102.1986 cm^3
• Polarizability: 37.920746 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -5.26
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 4