1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(3,4-dichlorophenyl)ethan-1-one

• ChemBase ID: 345908
• Molecular Formular: C16H20Cl2N2O2
• Molecular Mass: 343.2482
• Monoisotopic Mass: 342.09018325
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O2/c17-13-2-1-11(7-14(13)18)8-15(21)20-6-4-16(22)3-5-19-9-12(16)10-20/h1-2,7,12,19,22H,3-6,8-10H2/t12-,16-/m0/s1
• InChIKey: HMSQNRZQQHNAQU-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(3,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-(3,4-dichlorophenyl)ethanone
• Synonyms: (4aS*,8aS*)-2-[(3,4-dichlorophenyl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9685669
• LogD (pH = 7.4): -0.9617221
• Log P: 1.2191788
• Molar Refractivity: 87.5175 cm^3
• Polarizability: 34.446663 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.38
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2