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

• ChemBase ID: 686598
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CNC(=O)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CNC(=O)C
• InChI: InChI=1S/C20H27N3O3/c1-13(24)21-11-18(25)23-12-17(15-4-3-5-16(10-15)26-2)20-19(23)14-6-8-22(20)9-7-14/h3-5,10,14,17,19-20H,6-9,11-12H2,1-2H3,(H,21,24)/t17-,19-,20-/m1/s1
• InChIKey: YMEPKBBEFMLNTG-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4051394
• LogD (pH = 7.4): -0.6379209
• Log P: 0.0910877
• Molar Refractivity: 98.5743 cm^3
• Polarizability: 38.548866 Å^3
• Polar Surface Area: 61.88 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: 1.42
• LOG S: -3.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4