(1R,5R)-6-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 387572
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H29N3O2/c1-22(2)21(26)24-15-19-10-11-20(16-24)23(14-19)13-18-8-6-17(7-9-18)5-3-4-12-25/h6-9,19-20,25H,4,10-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: YQQMXAVRJQDQLE-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9572781
• LogD (pH = 7.4): 0.81679857
• Log P: 1.6677047
• Molar Refractivity: 102.4163 cm^3
• Polarizability: 39.872547 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5