(3aR,7aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 517778
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H21N3O2/c1-10-4-5-13-8-21(9-14(13)6-10)18(22)15-7-11(2)19-17-16(15)12(3)20-23-17/h4,7,13-14H,5-6,8-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: QLNVMOGUXYKLNP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 3,6-dimethyl-4-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}isoxazolo[5,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5097839
• LogD (pH = 7.4): 1.5097857
• Log P: 1.5097857
• Molar Refractivity: 88.9608 cm^3
• Polarizability: 33.51719 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.12
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 1