2-{3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 441271
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(C(=O)C2CN(CC(=O)N)CCC2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C18H29N3O2/c19-17(22)11-20-3-1-2-15(10-20)18(23)21-9-14-5-12-4-13(6-14)8-16(21)7-12/h12-16H,1-11H2,(H2,19,22)/t12-,13+,14+,15?,16-
• InChIKey: MDSNEXJXSRPHEI-HYRQNMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-{3-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.930464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3968297
• LogD (pH = 7.4): 0.21287324
• Log P: 0.53166056
• Molar Refractivity: 88.7876 cm^3
• Polarizability: 34.91712 Å^3
• Polar Surface Area: 66.64 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: 1.56
• LOG S: -2.87
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3