{5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 446714
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H21N3O2/c22-9-17-19-15-4-3-12(6-16(15)20-17)18(23)21-7-13-10-1-2-11(5-10)14(13)8-21/h3-4,6,10-11,13-14,22H,1-2,5,7-9H2,(H,19,20)/t10-,11+,13-,14+
• InChIKey: YLMDGVOCURCIFI-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: {5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0786984
• LogD (pH = 7.4): 1.0898705
• Log P: 1.0902113
• Molar Refractivity: 86.5612 cm^3
• Polarizability: 34.3223 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -2.09
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2