2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 783700
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C18H25N3O/c1-11(2)20-18(22)14-5-6-19-17(8-14)21-9-15-12-3-4-13(7-12)16(15)10-21/h5-6,8,11-13,15-16H,3-4,7,9-10H2,1-2H3,(H,20,22)/t12-,13+,15-,16+
• InChIKey: YZDOWVKUMJHTEX-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-isopropylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4726038
• LogD (pH = 7.4): 2.531858
• Log P: 2.5326724
• Molar Refractivity: 88.3637 cm^3
• Polarizability: 33.312984 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.83
• LOG S: -2.09
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3