4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

• ChemBase ID: 544627
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N3O3/c25-12-15-1-3-17(4-2-15)24(28)27-13-19(18-5-6-20-21(11-18)30-14-29-20)23-22(27)16-7-9-26(23)10-8-16/h1-6,11,16,19,22-23H,7-10,13-14H2/t19-,22+,23+/m0/s1
• InChIKey: QMPCZOOWAAUWIM-WWPVKYPJSA-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]undecane-5-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]benzonitrile
• Synonyms: 4-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4601511
• LogD (pH = 7.4): 2.1784718
• Log P: 2.6875463
• Molar Refractivity: 111.4666 cm^3
• Polarizability: 42.9631 Å^3
• Polar Surface Area: 65.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -4.51
• Polar Surface Area: 65.8 Å^2
• Rotatable Bonds: 2