(3aS,6aS)-2-cyclopentyl-5-(2-methyl-6-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 697493
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: [C@@]12([C@H](CN(c3nc(nc(c3)CCC)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H30N4O2/c1-3-6-16-9-18(22-14(2)21-16)24-11-15-10-23(17-7-4-5-8-17)12-20(15,13-24)19(25)26/h9,15,17H,3-8,10-13H2,1-2H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: MFHOGVHJRNBNNA-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1489046
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8632695
• LogD (pH = 7.4): 0.2620555
• Log P: 0.33976445
• Molar Refractivity: 101.991 cm^3
• Polarizability: 38.843597 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -6.37
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5