(1R,5R)-6-[3-(carbamoylmethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 747902
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4O4/c1-21(2)19(26)22-9-13-6-7-15(11-22)23(10-13)18(25)14-4-3-5-16(8-14)27-12-17(20)24/h3-5,8,13,15H,6-7,9-12H2,1-2H3,(H2,20,24)/t13-,15+/m0/s1
• InChIKey: SLSSPPFXBGWYMW-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[3-(carbamoylmethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[3-(carbamoylmethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[3-(2-amino-2-oxoethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45748627
• LogD (pH = 7.4): -0.45748568
• Log P: -0.45748568
• Molar Refractivity: 99.9126 cm^3
• Polarizability: 38.09444 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.4
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4