(3aR,7aS)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 862861
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C18H24N4O/c1-12-4-6-14-9-22(10-15(14)8-12)11-17-19-20-18(23-17)16-7-5-13(2)21(16)3/h4-5,7,14-15H,6,8-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ZXLODKVRTWJSLV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1261756
• LogD (pH = 7.4): 0.59444946
• Log P: 1.8597358
• Molar Refractivity: 103.9202 cm^3
• Polarizability: 35.1886 Å^3
• Polar Surface Area: 47.09 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: 2.19
• LOG S: -2.34
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3