(1R,5S,8R)-3-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 314396
• Molecular Formular: C14H17Cl2NO2
• Molecular Mass: 302.19628
• Monoisotopic Mass: 301.06363415
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C14H17Cl2NO2/c15-11-3-4-12(18)13(16)10(11)7-17-5-8-1-2-9(6-17)14(8)19/h3-4,8-9,14,18-19H,1-2,5-7H2/t8-,9+,14+
• InChIKey: KVDVVRMTVOLBAU-QRJZZWFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-(2,6-dichloro-3-hydroxybenzyl)-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6269393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3288074
• LogD (pH = 7.4): 2.1606438
• Log P: 2.199092
• Molar Refractivity: 76.9461 cm^3
• Polarizability: 30.149406 Å^3
• Polar Surface Area: 43.7 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: 2.1
• LOG S: -1.61
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2