3-{2-[(3aS,6aS)-1-cyclobutanecarbonyl-octahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 461466
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C[C@H]2N(C(=O)C3CCC3)CC[C@H]2C1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)N(CC2)C(=O)C1CCC1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H23N3O4/c24-18(12-23-15-6-1-2-7-17(15)27-20(23)26)21-10-14-8-9-22(16(14)11-21)19(25)13-4-3-5-13/h1-2,6-7,13-14,16H,3-5,8-12H2/t14-,16+/m0/s1
• InChIKey: DPIMGLSOFHJQKY-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3aS,6aS)-1-cyclobutanecarbonyl-octahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(3aS,6aS)-1-cyclobutanecarbonyl-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(3aS,6aS)-1-(cyclobutylcarbonyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174826
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7379811
• LogD (pH = 7.4): 0.7379818
• Log P: 0.7379818
• Molar Refractivity: 96.6222 cm^3
• Polarizability: 37.53203 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -2.9
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 3