(2E)-1-[(4aR,8aS)-6-(2-methoxyacetyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

• ChemBase ID: 758174
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)COC)CC2)CCC1)C(=O)/C=C/c1c(Cl)cccc1
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-26-14-20(25)22-12-10-18-16(13-22)6-4-11-23(18)19(24)9-8-15-5-2-3-7-17(15)21/h2-3,5,7-9,16,18H,4,6,10-14H2,1H3/b9-8+/t16-,18+/m1/s1
• InChIKey: DXDVVZJHNOKGDS-FDRAFAAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aR,8aS)-6-(2-methoxyacetyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aR,8aS)-6-(2-methoxyacetyl)-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
• Synonyms: (4aR*,8aS*)-1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-6-(methoxyacetyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.833563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9104773
• LogD (pH = 7.4): 1.9104787
• Log P: 1.9104787
• Molar Refractivity: 102.9418 cm^3
• Polarizability: 39.48 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.16
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3