(1R,2R,6S,7S)-N-(6-cyanopyridin-3-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase ID: 464983
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: N1(C(=O)Nc2cnc(C#N)cc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H16N4O2/c16-5-9-1-2-10(6-17-9)18-15(20)19-7-11-12(8-19)14-4-3-13(11)21-14/h1-2,6,11-14H,3-4,7-8H2,(H,18,20)/t11-,12+,13+,14-
• InChIKey: SWWOTTLTCQVGCR-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-N-(6-cyanopyridin-3-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC Traditional name: (1R,2R,6S,7S)-N-(6-cyanopyridin-3-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• Synonyms: (1R*,2R*,6S*,7S*)-N-(6-cyanopyridin-3-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.016537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3815696
• LogD (pH = 7.4): 0.3815614
• Log P: 0.38157138
• Molar Refractivity: 76.0991 cm^3
• Polarizability: 28.721474 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -2.98
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 1