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

• ChemBase ID: 771627
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CC1CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC1CC1
• InChI: InChI=1S/C21H28N2O2/c1-25-17-6-4-15(5-7-17)18-13-23(19(24)12-14-2-3-14)20-16-8-10-22(11-9-16)21(18)20/h4-7,14,16,18,20-21H,2-3,8-13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: IQFFNTMCIYWPBX-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.54272544
• LogD (pH = 7.4): 1.2296108
• Log P: 2.1647687
• Molar Refractivity: 97.7451 cm^3
• Polarizability: 38.44582 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4