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

• ChemBase ID: 723328
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CC1CCCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H32N2O2/c1-27-19-8-4-7-18(14-19)20-15-25(21(26)13-16-5-2-3-6-16)22-17-9-11-24(12-10-17)23(20)22/h4,7-8,14,16-17,20,22-23H,2-3,5-6,9-13,15H2,1H3/t20-,22-,23-/m1/s1
• InChIKey: MXYHKNOQLSXVSQ-YMPZKCBVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53548837
• LogD (pH = 7.4): 2.3046806
• Log P: 3.053906
• Molar Refractivity: 106.9471 cm^3
• Polarizability: 42.131874 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: 4.19
• LOG S: -5.46
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4