(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase ID: 490104
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)NCc1occc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)NCc1ccco1
• InChI: InChI=1S/C22H25N3O4/c26-22(23-11-16-2-1-9-27-16)25-12-17(15-3-4-18-19(10-15)29-13-28-18)21-20(25)14-5-7-24(21)8-6-14/h1-4,9-10,14,17,20-21H,5-8,11-13H2,(H,23,26)/t17-,20+,21+/m0/s1
• InChIKey: YLVMLFSMFJWHTI-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-N-(2-furylmethyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6951366
• LogD (pH = 7.4): 1.0506563
• Log P: 1.652126
• Molar Refractivity: 105.6514 cm^3
• Polarizability: 41.214382 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.47
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 3