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

• ChemBase ID: 843854
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)CC1CC1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC1CC1
• InChI: InChI=1S/C21H28N2O2/c1-25-18-5-3-2-4-16(18)17-13-23(19(24)12-14-6-7-14)20-15-8-10-22(11-9-15)21(17)20/h2-5,14-15,17,20-21H,6-13H2,1H3/t17-,20-,21-/m1/s1
• InChIKey: ZCXGBDOFNYPTPJ-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclopropyl-1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (2R*,3S*,6R*)-5-(cyclopropylacetyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33042535
• LogD (pH = 7.4): 1.4366952
• Log P: 2.1647687
• Molar Refractivity: 97.7451 cm^3
• Polarizability: 38.446007 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