(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 598167
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N4O2/c1-2-7-27-13-16(11-24-27)12-26-14-19(18-3-4-20-21(10-18)29-15-28-20)23-22(26)17-5-8-25(23)9-6-17/h2-4,10-11,13,17,19,22-23H,1,5-9,12,14-15H2/t19-,22+,23+/m0/s1
• InChIKey: KGJKHDPWVMPHJL-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(1-allyl-1H-pyrazol-4-yl)methyl]-3-(1,3-benzodioxol-5-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.82213575
• LogD (pH = 7.4): 0.7008787
• Log P: 2.6339643
• Molar Refractivity: 123.482 cm^3
• Polarizability: 43.675335 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -3.03
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5