(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 366874
• Molecular Formular: C22H30FN3O2
• Molecular Mass: 387.4909032
• Monoisotopic Mass: 387.23220544
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3cc(F)ccc3)CC2)CCC1=O)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)/C=C/c1cccc(c1)F)C
• InChI: InChI=1S/C22H30FN3O2/c1-24(2)12-4-13-26-20-11-14-25(16-18(20)8-10-22(26)28)21(27)9-7-17-5-3-6-19(23)15-17/h3,5-7,9,15,18,20H,4,8,10-14,16H2,1-2H3/b9-7+/t18-,20+/m1/s1
• InChIKey: OXMSNTTYJKCDED-YJWJXRIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[3-(dimethylamino)propyl]-6-[(2E)-3-(3-fluorophenyl)-2-propenoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8006538
• LogD (pH = 7.4): -0.36920574
• Log P: 1.5230672
• Molar Refractivity: 110.1388 cm^3
• Polarizability: 41.76764 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -2.35
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5