1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 689170
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCCn1ccnc1C
• InChI: InChI=1S/C17H25N3O/c1-12-18-6-8-19(12)7-2-3-17(21)20-10-15-13-4-5-14(9-13)16(15)11-20/h6,8,13-16H,2-5,7,9-11H2,1H3/t13-,14+,15-,16+
• InChIKey: MCIVQHVROCUNKH-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.059571687
• LogD (pH = 7.4): 0.82741463
• Log P: 1.0724815
• Molar Refractivity: 82.0828 cm^3
• Polarizability: 31.867908 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.75
• LOG S: -2.79
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4