(3aS,6aS)-2-cyclopentanecarbonyl-5-[5-(propan-2-yl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 327619
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1ncc(cn1)C(C)C)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ncc(cn1)C(C)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-13(2)15-7-21-19(22-8-15)24-10-16-9-23(11-20(16,12-24)18(26)27)17(25)14-5-3-4-6-14/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,26,27)/t16-,20-/m1/s1
• InChIKey: XAGIGRIXICAJAI-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopentanecarbonyl-5-[5-(propan-2-yl)pyrimidin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopentanecarbonyl-5-(5-isopropylpyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(5-isopropylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9264925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5668239
• LogD (pH = 7.4): -1.010212
• Log P: 1.898671
• Molar Refractivity: 101.8297 cm^3
• Polarizability: 38.642128 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: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -4.64
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4