(1R,2R,6S,7S)-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 405606
• Molecular Formular: C16H25N3
• Molecular Mass: 259.3898
• Monoisotopic Mass: 259.20484782
• SMILES: [C@H]12[C@H]([C@@H]3C[C@H]1CC3)CN(C2)CCCn1c(ncc1)C
• Canonical SMILES: Cc1nccn1CCCN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H25N3/c1-12-17-5-8-19(12)7-2-6-18-10-15-13-3-4-14(9-13)16(15)11-18/h5,8,13-16H,2-4,6-7,9-11H2,1H3/t13-,14+,15-,16+
• InChIKey: YJDWDSZIFAZMET-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.9083111
• LogD (pH = 7.4): -1.66595
• Log P: 1.507019
• Molar Refractivity: 77.8127 cm^3
• Polarizability: 30.270353 Å^3
• Polar Surface Area: 21.06 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: 2.34
• LOG S: -2.08
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4