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

• ChemBase ID: 717372
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1C[C@H]3[C@@H](C1)CN(C3)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C19H26N4O3/c1-3-26-7-6-23-17-5-4-13(8-16(17)20-19(23)25)18(24)22-11-14-9-21(2)10-15(14)12-22/h4-5,8,14-15H,3,6-7,9-12H2,1-2H3,(H,20,25)/t14-,15+
• InChIKey: WYRKBEDSPGIVFC-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(2-ethoxyethyl)-5-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8978887
• LogD (pH = 7.4): -1.3801485
• Log P: 0.37105656
• Molar Refractivity: 101.3841 cm^3
• Polarizability: 37.63389 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -3.08
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 5