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

• ChemBase ID: 707531
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C21H30N2O2/c1-3-4-9-19(24)23-14-17(16-7-5-6-8-18(16)25-2)21-20(23)15-10-12-22(21)13-11-15/h5-8,15,17,20-21H,3-4,9-14H2,1-2H3/t17-,20-,21-/m1/s1
• InChIKey: BRWYLKYVXUMRKO-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29085004
• LogD (pH = 7.4): 2.0579705
• Log P: 2.7860441
• Molar Refractivity: 99.5997 cm^3
• Polarizability: 39.17699 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -4.91
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5