N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]pyridine-2-carboxamide

• ChemBase ID: 674292
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1cc(C(=O)NCCc2nc[nH]c2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)NCCc1nc[nH]c1
• InChI: InChI=1S/C21H27N5O/c27-21(24-3-1-17-11-22-13-25-17)20-10-18(2-4-23-20)26-12-16-6-14-5-15(7-16)9-19(26)8-14/h2,4,10-11,13-16,19H,1,3,5-9,12H2,(H,22,25)(H,24,27)/t14-,15+,16+,19-
• InChIKey: RNPWEBGCWRWHFZ-LZAVGGOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]pyridine-2-carboxamide
• Synonyms: 4-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.087667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1987112
• LogD (pH = 7.4): 1.9964312
• Log P: 2.0492945
• Molar Refractivity: 104.7266 cm^3
• Polarizability: 39.72617 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.26
• LOG S: -3.4
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5