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

• ChemBase ID: 651813
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(n(nnn1)C(c1ccccc1)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CC(n1nnnc1N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)c1ccccc1
• InChI: InChI=1S/C18H23N5/c1-12(13-5-3-2-4-6-13)23-18(19-20-21-23)22-10-16-14-7-8-15(9-14)17(16)11-22/h2-6,12,14-17H,7-11H2,1H3/t12?,14-,15+,16-,17+
• InChIKey: PKNQQCMMNPJWRR-YIMXDILWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5129516
• LogD (pH = 7.4): 3.5129519
• Log P: 3.5129519
• Molar Refractivity: 103.0459 cm^3
• Polarizability: 34.105183 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -3.78
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3