(3aS,6aS)-2-cyclohexyl-5-[3-(1H-imidazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 823191
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)CCCn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)CCCn1cncc1
• InChI: InChI=1S/C19H30N4O2/c24-18(25)19-13-22(9-4-8-21-10-7-20-15-21)11-16(19)12-23(14-19)17-5-2-1-3-6-17/h7,10,15-17H,1-6,8-9,11-14H2,(H,24,25)/t16-,19-/m0/s1
• InChIKey: DHUGMTPWVBJHDE-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.90947 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.7775621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6361084
• LogD (pH = 7.4): -2.6767333
• Log P: -1.5341504
• Molar Refractivity: 97.4778 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -5.51