(1R,5R)-6-(1-hydroxynaphthalene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 695704
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2c(c3c(cc2)cccc3)O)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1O)cccc2)N(C)C
• InChI: InChI=1S/C21H25N3O3/c1-22(2)21(27)23-11-14-7-9-16(13-23)24(12-14)20(26)18-10-8-15-5-3-4-6-17(15)19(18)25/h3-6,8,10,14,16,25H,7,9,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: UHFFALYLFQZMFU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1-hydroxynaphthalene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(1-hydroxynaphthalene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(1-hydroxy-2-naphthoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7841225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3628213
• LogD (pH = 7.4): 2.216305
• Log P: 2.3650563
• Molar Refractivity: 103.9737 cm^3
• Polarizability: 40.571465 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.21
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 1