(3aR,6aR)-2-(2-aminopyrimidin-4-yl)-5-cyclohexyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 666087
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: [C@]12([C@@H](CN(c3nc(ncc3)N)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H25N5O2/c18-16-19-7-6-14(20-16)22-9-12-8-21(13-4-2-1-3-5-13)10-17(12,11-22)15(23)24/h6-7,12-13H,1-5,8-11H2,(H,23,24)(H2,18,19,20)/t12-,17-/m1/s1
• InChIKey: OFXUCOFFEZDWSX-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-aminopyrimidin-4-yl)-5-cyclohexyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-aminopyrimidin-4-yl)-5-cyclohexyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-aminopyrimidin-4-yl)-5-cyclohexylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1380086
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3585718
• LogD (pH = 7.4): -1.2811776
• Log P: -1.0802155
• Molar Refractivity: 92.7946 cm^3
• Polarizability: 34.636314 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -5.21
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3