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

• ChemBase ID: 717422
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1(C(=O)Nc2cnc(C#N)cc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H18N4O/c17-6-12-3-4-13(7-18-12)19-16(21)20-8-14-10-1-2-11(5-10)15(14)9-20/h3-4,7,10-11,14-15H,1-2,5,8-9H2,(H,19,21)/t10-,11+,14-,15+
• InChIKey: IFNVPCLJWDBXCH-HGSJOUDDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.017244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5759332
• LogD (pH = 7.4): 1.5759251
• Log P: 1.575935
• Molar Refractivity: 79.1618 cm^3
• Polarizability: 29.838327 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.28
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1