(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 426375
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Nc3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O3/c1-14-18(15(2)28-23-14)13-24-10-16-8-9-17(12-24)25(11-16)21(26)22-19-6-4-5-7-20(19)27-3/h4-7,16-17H,8-13H2,1-3H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: PGDPJFDTYRZHKT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.862649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28264937
• LogD (pH = 7.4): 1.4504393
• Log P: 2.0042472
• Molar Refractivity: 109.5216 cm^3
• Polarizability: 40.936024 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.52
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4