5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 714256
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1[C@H]3[C@@H](CC1)CNC3)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H26N4O3/c25-15-4-2-14(3-5-15)24-17-6-1-12(9-16(17)22-20(24)27)19(26)23-8-7-13-10-21-11-18(13)23/h1,6,9,13-15,18,21,25H,2-5,7-8,10-11H2,(H,22,27)/t13-,14-,15-,18+/m0/s1
• InChIKey: CAFOXPDMDUSPBU-YRBFXIGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 5-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-1-(trans-4-hydroxycyclohexyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.739156
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.743476
• LogD (pH = 7.4): -2.3577013
• Log P: 0.4905423
• Molar Refractivity: 102.642 cm^3
• Polarizability: 38.67858 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.65
• LOG S: -2.66
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 2