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

• ChemBase ID: 786679
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(CC(=O)Nc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(Nc1ccccc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2/c1-20(2)18(24)22-11-14-8-9-16(12-22)21(10-14)13-17(23)19-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,19,23)/t14-,16-/m1/s1
• InChIKey: WRSMAAVXEGKUEX-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26294902
• LogD (pH = 7.4): 0.7976898
• Log P: 0.86036134
• Molar Refractivity: 94.9628 cm^3
• Polarizability: 36.040302 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: 2.29
• LOG S: -3.56
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3