3-amino-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 683762
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CC(c2cc(c(cc2)OC)OC)N)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)N
• InChI: InChI=1S/C20H28N2O3/c1-24-18-6-5-14(8-19(18)25-2)17(21)9-20(23)22-10-15-12-3-4-13(7-12)16(15)11-22/h5-6,8,12-13,15-17H,3-4,7,9-11,21H2,1-2H3/t12-,13+,15-,16+,17?
• InChIKey: KDARUNOWLKRVEN-JIUPGLBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 3-amino-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• Synonyms: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-1-(3,4-dimethoxyphenyl)-3-oxo-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3363463
• LogD (pH = 7.4): 0.21050537
• Log P: 1.4257425
• Molar Refractivity: 96.1056 cm^3
• Polarizability: 38.008446 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.93
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5