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

• ChemBase ID: 626485
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O3/c1-2-3-4-19(24)23-12-16(15-5-6-17-18(11-15)26-13-25-17)21-20(23)14-7-9-22(21)10-8-14/h2-3,5-6,11,14,16,20-21H,4,7-10,12-13H2,1H3/b3-2+/t16-,20+,21+/m0/s1
• InChIKey: UPPMMTQVTSVQNX-QRJBUCGNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19634545
• LogD (pH = 7.4): 1.5588653
• Log P: 2.205027
• Molar Refractivity: 100.02 cm^3
• Polarizability: 38.87851 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: 3.46
• LOG S: -4.74
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3