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

• ChemBase ID: 716278
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2occc2)CCC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)CC[C@H]3[C@@H]2CCN(C3)C/C=C/c2ccco2)ccc1OC
• InChI: InChI=1S/C25H32N2O4/c1-29-23-9-7-19(17-24(23)30-2)11-15-27-22-12-14-26(18-20(22)8-10-25(27)28)13-3-5-21-6-4-16-31-21/h3-7,9,16-17,20,22H,8,10-15,18H2,1-2H3/b5-3+/t20-,22+/m1/s1
• InChIKey: CUVIFGFAZQZYHF-MWAHVKNJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29607415
• LogD (pH = 7.4): 2.0647106
• Log P: 2.807862
• Molar Refractivity: 121.9666 cm^3
• Polarizability: 46.874454 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.28
• LOG S: -2.94
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 6