1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase ID: 518406
• Molecular Formular: C25H25F3N2O4
• Molecular Mass: 474.4722096
• Monoisotopic Mass: 474.17664195
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)[C@H]2[C@@H](CN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25F3N2O4/c26-25(27,28)19-5-1-3-17(13-19)24(32)29-10-8-20-18(14-29)4-2-9-30(20)23(31)12-16-6-7-21-22(11-16)34-15-33-21/h1,3,5-7,11,13,18,20H,2,4,8-10,12,14-15H2/t18-,20-/m1/s1
• InChIKey: WWXUFBADDCJWPO-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridin-1-yl]-2-(2H-1,3-benzodioxol-5-yl)ethanone
• Synonyms: (4aR*,8aR*)-1-(1,3-benzodioxol-5-ylacetyl)-6-[3-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3107193
• LogD (pH = 7.4): 3.3107197
• Log P: 3.3107197
• Molar Refractivity: 118.4004 cm^3
• Polarizability: 44.50088 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -5.49
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3