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

• ChemBase ID: 823301
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CN1CCOCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C22H31N3O3/c1-27-18-4-2-3-17(13-18)19-14-25(20(26)15-23-9-11-28-12-10-23)21-16-5-7-24(8-6-16)22(19)21/h2-4,13,16,19,21-22H,5-12,14-15H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: JKXLJAKBXWDNTL-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(morpholin-4-yl)ethanone
• Synonyms: (3S*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-(morpholin-4-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8249092
• LogD (pH = 7.4): 0.13672203
• Log P: 0.869369
• Molar Refractivity: 108.2743 cm^3
• Polarizability: 42.507244 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -3.79
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4