3-[(2R,3R,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 616106
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C22H23N5O2/c28-16-3-1-2-14(10-16)17-12-27(20-13-6-8-26(9-7-13)21(17)20)22(29)15-4-5-18-19(11-15)24-25-23-18/h1-5,10-11,13,17,20-21,28H,6-9,12H2,(H,23,24,25)/t17-,20+,21+/m0/s1
• InChIKey: GZUCTLFQJVAUOG-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-(1H-1,2,3-benzotriazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.34491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09744342
• LogD (pH = 7.4): 1.5787604
• Log P: 1.7758846
• Molar Refractivity: 109.9591 cm^3
• Polarizability: 42.714275 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -2.99
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2