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

• ChemBase ID: 453688
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)CCCn1ccnc1C
• InChI: InChI=1S/C20H32N4O2/c1-16-21-8-11-23(16)10-5-9-22-12-17-13-24(18-6-3-2-4-7-18)15-20(17,14-22)19(25)26/h8,11,17-18H,2-7,9-10,12-15H2,1H3,(H,25,26)/t17-,20-/m0/s1
• InChIKey: RLKXPYJMLYKEEH-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7038248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.958994
• LogD (pH = 7.4): -2.6259463
• Log P: -1.4108611
• Molar Refractivity: 101.9185 cm^3
• Polarizability: 39.6721 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -5.98
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6