(1R,2R,6S,7S)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 639481
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H22N4OS/c1-20-10-18-19-17(20)23-16-5-4-13(22-16)7-21-8-14-11-2-3-12(6-11)15(14)9-21/h4-5,10-12,14-15H,2-3,6-9H2,1H3/t11-,12+,14-,15+
• InChIKey: HAVBYLSJOLOMCM-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Polarizability: 35.313633 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9178516
• LogD (pH = 7.4): 0.65012676
• Log P: 2.3088322
• Molar Refractivity: 93.048 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -3.17