4-{3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide

• ChemBase ID: 553384
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCOc1ccc(C(=O)N)cc1)CC1CCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H33N3O2/c23-22(26)19-6-9-21(10-7-19)27-12-2-11-24-13-18-5-8-20(16-24)25(15-18)14-17-3-1-4-17/h6-7,9-10,17-18,20H,1-5,8,11-16H2,(H2,23,26)/t18-,20+/m0/s1
• InChIKey: ZHOBTZWLAGUMFC-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide
• Synonyms: 4-{3-[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6191845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.141896
• LogD (pH = 7.4): 0.15986285
• Log P: 2.3871708
• Molar Refractivity: 108.8986 cm^3
• Polarizability: 42.3271 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.47
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 8