4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-oxobutanamide

• ChemBase ID: 673434
• 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)CCC(=O)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-26-15-4-2-3-14(11-15)16-12-23(18(25)6-5-17(21)24)19-13-7-9-22(10-8-13)20(16)19/h2-4,11,13,16,19-20H,5-10,12H2,1H3,(H2,21,24)/t16-,19-,20-/m1/s1
• InChIKey: LAXSVXVDJVQCDL-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutanamide
• IUPAC Traditional name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-oxobutanamide
• Synonyms: 4-[(3S*,3aR*,7aR*)-3-(3-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.210665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.304126
• LogD (pH = 7.4): -0.5349342
• Log P: 0.21429107
• Molar Refractivity: 98.4863 cm^3
• Polarizability: 38.548866 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.68
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5