(3aS,6aS)-2-(oxan-4-yl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 685405
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N3O3/c22-17(23)18-12-20(9-14-1-5-19-6-2-14)10-15(18)11-21(13-18)16-3-7-24-8-4-16/h1-2,5-6,15-16H,3-4,7-13H2,(H,22,23)/t15-,18-/m0/s1
• InChIKey: LSUXKBVKHQOWJI-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4729095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.816081
• LogD (pH = 7.4): -3.1740863
• Log P: -2.8240414
• Molar Refractivity: 90.5889 cm^3
• Polarizability: 35.4472 Å^3
• Polar Surface Area: 65.9 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: 2.04
• LOG S: -4.13
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4