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

• ChemBase ID: 336088
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C22H32N2O3/c1-3-4-13-27-15-20(25)24-14-18(17-7-5-6-8-19(17)26-2)22-21(24)16-9-11-23(22)12-10-16/h5-8,16,18,21-22H,3-4,9-15H2,1-2H3/t18-,21-,22-/m1/s1
• InChIKey: WEIBFQSVDCHOIT-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-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-butoxy-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-(butoxyacetyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.768791
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.051964674
• LogD (pH = 7.4): 1.7027311
• Log P: 2.3461485
• Molar Refractivity: 106.0978 cm^3
• Polarizability: 41.707615 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -4.99
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7