(1R,2S,9R)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 769449
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N12[C@H]([C@H]3CN(C(=O)c4cc(c(cc4)OC)OC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H26N2O4/c1-25-17-7-6-14(9-18(17)26-2)20(24)21-10-13-8-15(12-21)16-4-3-5-19(23)22(16)11-13/h6-7,9,13,15-16H,3-5,8,10-12H2,1-2H3/t13?,15?,16-/m0/s1
• InChIKey: LIIHVLRFUCVHCY-BCLQGDPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (5R,11aS)-3-(3,4-dimethoxybenzoyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9315197
• LogD (pH = 7.4): 0.93152034
• Log P: 0.93152034
• Molar Refractivity: 97.5044 cm^3
• Polarizability: 37.50478 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -2.98
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3