1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-phenoxyethan-1-one

• ChemBase ID: 321355
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)COc1ccccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-18-6-4-5-17(13-18)20-14-25(21(27)15-28-19-7-2-1-3-8-19)22-16-9-11-24(12-10-16)23(20)22/h1-8,13,16,20,22-23,26H,9-12,14-15H2/t20-,22+,23+/m0/s1
• InChIKey: MYHHBPGQJWTHLK-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenoxyethanone
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(phenoxyacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14156558
• LogD (pH = 7.4): 1.8966057
• Log P: 2.3975062
• Molar Refractivity: 107.2506 cm^3
• Polarizability: 42.007473 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.82
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4