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

• ChemBase ID: 716672
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O4/c1-2-25-10-7-19(24)23-12-16(15-3-4-17-18(11-15)27-13-26-17)21-20(23)14-5-8-22(21)9-6-14/h3-4,11,14,16,20-21H,2,5-10,12-13H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: PYVAFLVTIRHWIS-ZLGUVYLKSA-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]-3-ethoxypropan-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]-3-ethoxypropan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(3-ethoxypropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.97753584
• LogD (pH = 7.4): 0.7732315
• Log P: 1.3969748
• Molar Refractivity: 100.9759 cm^3
• Polarizability: 39.82529 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.65
• LOG S: -4.18
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5