3-ethoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 645250
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O3/c1-3-26-13-10-19(24)23-14-18(15-4-6-17(25-2)7-5-15)21-20(23)16-8-11-22(21)12-9-16/h4-7,16,18,20-21H,3,8-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: FXFXCHOZGXSXBC-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 3-ethoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-1-(3-ethoxypropanoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0914235
• LogD (pH = 7.4): 0.6809127
• Log P: 1.61607
• Molar Refractivity: 101.6722 cm^3
• Polarizability: 39.866066 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• 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: 6