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

• ChemBase ID: 600638
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O2/c23-18(24)19-13-21(10-15-6-8-20-9-7-15)11-16(19)12-22(14-19)17-4-2-1-3-5-17/h6-9,16-17H,1-5,10-14H2,(H,23,24)/t16-,19-/m0/s1
• InChIKey: KWIQEELTPDHKSG-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6027255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9731534
• LogD (pH = 7.4): -1.3331463
• Log P: -0.9819362
• Molar Refractivity: 93.1276 cm^3
• Polarizability: 36.584305 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -4.29
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4