1-ethyl-4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 652960
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N12[C@H]([C@H]3CN(Cc4cn(c(c4)C#N)CC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: CCn1cc(cc1C#N)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H26N4O/c1-2-22-11-15(7-17(22)8-20)10-21-9-14-6-16(13-21)18-4-3-5-19(24)23(18)12-14/h7,11,14,16,18H,2-6,9-10,12-13H2,1H3/t14?,16?,18-/m0/s1
• InChIKey: CSQGNSHGOOKHQF-PVARCSIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[(1R,5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6439618
• LogD (pH = 7.4): 0.08187855
• Log P: 1.3267326
• Molar Refractivity: 94.2521 cm^3
• Polarizability: 36.115826 Å^3
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.77
• LOG S: -2.5
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 3