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

• ChemBase ID: 319873
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)c1cc(ncn1)COC)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N4O4/c1-27-9-15-6-16(21-12-20-15)22-7-14-8-23(11-19(14,10-22)18(25)26)17(24)13-4-2-3-5-13/h6,12-14H,2-5,7-11H2,1H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: XWARWXZMQJHESI-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.53954
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.884586
• LogD (pH = 7.4): -2.415188
• Log P: 0.14673802
• Molar Refractivity: 99.0513 cm^3
• Polarizability: 37.60489 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.25
• LOG S: -3.45
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5