4-{[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzonitrile

• ChemBase ID: 720881
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N3O2/c25-12-16-1-3-17(4-2-16)13-27-14-20(19-5-6-21-22(11-19)29-15-28-21)24-23(27)18-7-9-26(24)10-8-18/h1-6,11,18,20,23-24H,7-10,13-15H2/t20-,23+,24+/m0/s1
• InChIKey: PACMXHPMUAMKKH-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 4-{[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• Synonyms: 4-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.21850318
• LogD (pH = 7.4): 1.1681515
• Log P: 3.3309507
• Molar Refractivity: 111.1375 cm^3
• Polarizability: 43.418484 Å^3
• Polar Surface Area: 48.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -3.82
• Polar Surface Area: 48.73 Å^2
• Rotatable Bonds: 3