(3aS,6aS)-2-cyclohexyl-5-(pyrimidin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 563610
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1ncccn1
• InChI: InChI=1S/C18H26N4O2/c23-17(24)18-12-21(11-16-19-7-4-8-20-16)9-14(18)10-22(13-18)15-5-2-1-3-6-15/h4,7-8,14-15H,1-3,5-6,9-13H2,(H,23,24)/t14-,18-/m0/s1
• InChIKey: BOIVGWMOVWYXGU-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.425274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6959931
• LogD (pH = 7.4): -1.4487462
• Log P: -1.4449104
• Molar Refractivity: 91.4595 cm^3
• Polarizability: 35.703514 Å^3
• Polar Surface Area: 69.56 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: 2.3
• LOG S: -5.64
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4