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

• ChemBase ID: 386655
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)C(C)(C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-20(2,3)19(24)22-12-16(14-5-4-6-15(23)11-14)18-17(22)13-7-9-21(18)10-8-13/h4-6,11,13,16-18,23H,7-10,12H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: WNPWCNACROGPNG-RCCFBDPRSA-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]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2,2-dimethylpropan-1-one
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(2,2-dimethylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42780256
• LogD (pH = 7.4): 2.18233
• Log P: 2.6804678
• Molar Refractivity: 94.9909 cm^3
• Polarizability: 37.261314 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.35
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2