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

• ChemBase ID: 704371
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)COc3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)19(24)21-10-14-8-9-15(12-21)22(11-14)18(23)13-26-17-7-5-4-6-16(17)25-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: IOVUJURSDHDNNV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.536089
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.53420234
• LogD (pH = 7.4): 0.53420275
• Log P: 0.53420275
• Molar Refractivity: 97.2974 cm^3
• Polarizability: 37.752228 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.08
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4