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

• ChemBase ID: 697070
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc(cc(n1)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1nc(CN2C[C@H]3[C@@](C2)(CN(C3)C(=O)C)C(=O)O)nc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-14-8-18(16-6-4-3-5-7-16)23-19(22-14)11-24-9-17-10-25(15(2)26)13-21(17,12-24)20(27)28/h3-8,17H,9-13H2,1-2H3,(H,27,28)/t17-,21-/m1/s1
• InChIKey: KIFVNTHXYKSERV-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0679104
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5060047
• LogD (pH = 7.4): -1.7699397
• Log P: -1.5049372
• Molar Refractivity: 104.0722 cm^3
• Polarizability: 41.45162 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.69
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4