(3aS,6aS)-5-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 659546
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(c1nc(ccn1)N)C2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c16-11-3-4-17-14(18-11)20-6-10-12(21)19(5-9-1-2-9)7-15(10,8-20)13(22)23/h3-4,9-10H,1-2,5-8H2,(H,22,23)(H2,16,17,18)/t10-,15+/m0/s1
• InChIKey: HRPGPXNOCPIZHW-ZUZCIYMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7840238
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7175199
• LogD (pH = 7.4): -2.1471949
• Log P: -1.7002908
• Molar Refractivity: 83.3956 cm^3
• Polarizability: 30.724758 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -2.73
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4