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

• ChemBase ID: 324168
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O4/c1-24-18(23)6-9-22-11-15(14-2-3-16-17(10-14)26-12-25-16)20-19(22)13-4-7-21(20)8-5-13/h2-3,10,13,15,19-20H,4-9,11-12H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: PQPAJBNLAXUUMB-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanoate
• IUPAC Traditional name: methyl 3-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propanoate
• Synonyms: methyl 3-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9147638
• LogD (pH = 7.4): -0.38908923
• Log P: 1.6112714
• Molar Refractivity: 96.3564 cm^3
• Polarizability: 38.294975 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: 6
• H Donor: 0
• Log P: 2.31
• LOG S: -2.78
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5