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

• ChemBase ID: 594449
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: N1(C(=O)Nc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Nc1ccccc1
• InChI: InChI=1S/C19H27N3O/c23-19(20-17-7-2-1-3-8-17)22-13-16-9-10-18(14-22)21(12-16)11-15-5-4-6-15/h1-3,7-8,15-16,18H,4-6,9-14H2,(H,20,23)/t16-,18-/m1/s1
• InChIKey: ZRWXKQUBYBAZAQ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39021015
• LogD (pH = 7.4): 0.9701374
• Log P: 2.9671144
• Molar Refractivity: 93.8056 cm^3
• Polarizability: 35.94432 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -4.11
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3