2-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 693341
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2C[C@@H]3[C@H](C2)CCN3C)CC1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-21-9-6-14-12-23(13-17(14)21)15-7-10-22(11-8-15)19-20-16-4-2-3-5-18(16)24-19/h2-5,14-15,17H,6-13H2,1H3/t14-,17+/m0/s1
• InChIKey: BIDVMHAJMUPUFR-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 2-{4-[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]piperidin-1-yl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8914154
• LogD (pH = 7.4): -0.88243294
• Log P: 2.1116025
• Molar Refractivity: 95.3466 cm^3
• Polarizability: 37.93921 Å^3
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -2.64
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 2