(2E)-1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 622987
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)/C=C/c1ccccc1
• InChI: InChI=1S/C25H26N2O3/c28-23(9-6-17-4-2-1-3-5-17)27-15-20(19-7-8-21-22(14-19)30-16-29-21)25-24(27)18-10-12-26(25)13-11-18/h1-9,14,18,20,24-25H,10-13,15-16H2/b9-6+/t20-,24+,25+/m0/s1
• InChIKey: ZGPPHBFLBAOTCA-ALOGVJLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-phenylprop-2-en-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(2E)-3-phenylprop-2-enoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91222346
• LogD (pH = 7.4): 2.6708908
• Log P: 3.3367076
• Molar Refractivity: 115.4907 cm^3
• Polarizability: 44.86386 Å^3
• Polar Surface Area: 42.01 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: 4.12
• LOG S: -5.65
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3