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

• ChemBase ID: 822782
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)C(OC)(C)C
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26-4)20(24)23-13-16(15-7-5-6-8-17(15)25-3)19-18(23)14-9-11-22(19)12-10-14/h5-8,14,16,18-19H,9-13H2,1-4H3/t16-,18-,19-/m1/s1
• InChIKey: XTTUDDAKISUNDU-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28665188
• LogD (pH = 7.4): 1.4516699
• Log P: 2.0237796
• Molar Refractivity: 101.4314 cm^3
• Polarizability: 39.86625 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -4.12
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4