(1R,2R,6S,7S)-4-[(1-benzyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 703364
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(n(nnn1)Cc1ccccc1)CN1C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1
• Canonical SMILES: c1ccc(cc1)Cn1nnnc1CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H23N5/c1-2-4-13(5-3-1)9-23-18(19-20-21-23)12-22-10-16-14-6-7-15(8-14)17(16)11-22/h1-5,14-17H,6-12H2/t14-,15+,16-,17+
• InChIKey: VGRLLHXTXQDAHP-WNKDZCFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[(1-benzyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[(1-benzyl-1,2,3,4-tetrazol-5-yl)methyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1-benzyl-1H-tetrazol-5-yl)methyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0077108927
• LogD (pH = 7.4): 1.7461407
• Log P: 2.3186462
• Molar Refractivity: 102.5949 cm^3
• Polarizability: 34.49921 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -3.05
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4