(3aR,6aR)-2-ethyl-5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 469920
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: [C@]12([C@@H](CN(c3nc(cc(n3)C)NC)C1)CN(C2)CC)C(=O)O
• Canonical SMILES: CCN1C[C@H]2[C@@](C1)(CN(C2)c1nc(C)cc(n1)NC)C(=O)O
• InChI: InChI=1S/C15H23N5O2/c1-4-19-6-11-7-20(9-15(11,8-19)13(21)22)14-17-10(2)5-12(16-3)18-14/h5,11H,4,6-9H2,1-3H3,(H,21,22)(H,16,17,18)/t11-,15-/m1/s1
• InChIKey: CQLYFJFOFXRKAC-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-ethyl-5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-ethyl-5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-ethyl-5-[4-methyl-6-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.9
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 2.81

JChem

• Molar Refractivity: 86.6139 cm^3
• Polarizability: 31.610691 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1351964
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7858994
• LogD (pH = 7.4): -2.463261
• Log P: -2.1628098