(3aS,6aS)-2-(1-propylpiperidin-4-yl)-5-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 426120
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: [C@@]12([C@H](CN(C1)C1CCN(CC1)CCC)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C21H32N4O2/c1-2-9-23-10-5-19(6-11-23)25-14-18-13-24(12-17-3-7-22-8-4-17)15-21(18,16-25)20(26)27/h3-4,7-8,18-19H,2,5-6,9-16H2,1H3,(H,26,27)/t18-,21-/m0/s1
• InChIKey: MRHIHZXJEVSRDW-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.52954
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.092325
• LogD (pH = 7.4): -2.770254
• Log P: -1.8799466
• Molar Refractivity: 106.8371 cm^3
• Polarizability: 41.794487 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.85
• LOG S: -4.27
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 6