N-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}acetamide

• ChemBase ID: 609804
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H25N3O3/c1-12(23)20-10-17(25)22-11-16(14-3-2-4-15(24)9-14)19-18(22)13-5-7-21(19)8-6-13/h2-4,9,13,16,18-19,24H,5-8,10-11H2,1H3,(H,20,23)/t16-,18+,19+/m0/s1
• InChIKey: GWHYGJXBDUODQK-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.463901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5589345
• LogD (pH = 7.4): -0.79478955
• Log P: -0.23264502
• Molar Refractivity: 94.092 cm^3
• Polarizability: 36.640026 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -1.78
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3