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

• ChemBase ID: 580160
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C20H28N2O3/c1-24-12-9-18(23)22-13-16(15-5-3-4-6-17(15)25-2)20-19(22)14-7-10-21(20)11-8-14/h3-6,14,16,19-20H,7-13H2,1-2H3/t16-,19-,20-/m1/s1
• InChIKey: DPAJWZMJMJDTPW-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2359314
• LogD (pH = 7.4): 0.531189
• Log P: 1.2592621
• Molar Refractivity: 96.9236 cm^3
• Polarizability: 38.02537 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.56
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5