(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 701203
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)Nc2ccccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H26N4O2/c1-20(2)17(23)13-21-10-14-8-9-16(12-21)22(11-14)18(24)19-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,19,24)/t14-,16+/m0/s1
• InChIKey: LLCAHZVFCWLYGZ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9091076
• LogD (pH = 7.4): 0.61952335
• Log P: 0.86036134
• Molar Refractivity: 94.9628 cm^3
• Polarizability: 36.039513 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -2.42
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3