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

• ChemBase ID: 578245
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2occc2)CCC1=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C/C=C/c1ccco1
• InChI: InChI=1S/C24H30N2O3/c1-28-22-6-2-5-19(17-22)11-15-26-23-12-14-25(18-20(23)9-10-24(26)27)13-3-7-21-8-4-16-29-21/h2-8,16-17,20,23H,9-15,18H2,1H3/b7-3+/t20-,23+/m1/s1
• InChIKey: MUTYOCNFEUAOSG-MXJNXPACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[2-(3-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[2-(3-methoxyphenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-[2-(3-methoxyphenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45374542
• LogD (pH = 7.4): 2.2223818
• Log P: 2.9655333
• Molar Refractivity: 115.5034 cm^3
• Polarizability: 44.356796 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -2.96
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6