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

• ChemBase ID: 689433
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)NC(C)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CC(NC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H27N3O3/c1-12(2)21-20(24)23-10-15(14-3-4-16-17(9-14)26-11-25-16)19-18(23)13-5-7-22(19)8-6-13/h3-4,9,12-13,15,18-19H,5-8,10-11H2,1-2H3,(H,21,24)/t15-,18+,19+/m0/s1
• InChIKey: RIEIBOVSLHSPLI-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7064736
• LogD (pH = 7.4): 1.0393195
• Log P: 1.6407892
• Molar Refractivity: 97.8153 cm^3
• Polarizability: 38.423405 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.42
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2