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

• ChemBase ID: 644553
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H32N2O4/c1-27-12-4-2-3-5-21(26)25-14-18(17-6-7-19-20(13-17)29-15-28-19)23-22(25)16-8-10-24(23)11-9-16/h6-7,13,16,18,22-23H,2-5,8-12,14-15H2,1H3/t18-,22+,23+/m0/s1
• InChIKey: NAZZMEYEABSIQY-CDNPAEQRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15654586
• LogD (pH = 7.4): 1.5942217
• Log P: 2.2179654
• Molar Refractivity: 110.1843 cm^3
• Polarizability: 43.501984 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -4.56
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7