(3aS,6aS)-2-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 853675
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: [C@@]12([C@H](CN(c3nc4c(cc3C#N)CCCC4)C1)CN(C2)C)C(=O)O
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C18H22N4O2/c1-21-8-14-9-22(11-18(14,10-21)17(23)24)16-13(7-19)6-12-4-2-3-5-15(12)20-16/h6,14H,2-5,8-11H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: AAUZNFUCWGJIPX-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9142959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.83732796
• LogD (pH = 7.4): -0.8375005
• Log P: -0.8349294
• Molar Refractivity: 91.0928 cm^3
• Polarizability: 34.21695 Å^3
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -5.71
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 2