(3aS,6aS)-2-(dimethylcarbamoyl)-5-(6-methoxypyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 767625
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 335.15935418
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)c1cc(ncn1)OC)C(=O)O
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C15H21N5O4/c1-18(2)14(23)20-6-10-5-19(7-15(10,8-20)13(21)22)11-4-12(24-3)17-9-16-11/h4,9-10H,5-8H2,1-3H3,(H,21,22)/t10-,15-/m0/s1
• InChIKey: UTWVAUKLGBFXOG-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(6-methoxypyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-(6-methoxypyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-(6-methoxy-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4467087
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0862134
• LogD (pH = 7.4): -3.506366
• Log P: -1.5768127
• Molar Refractivity: 86.652 cm^3
• Polarizability: 32.161346 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -3.19
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 3