(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 318420
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2ccc(cc2)OC)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H30N2O4/c1-30-22-8-4-19(5-9-22)3-2-13-27-14-12-23-21(17-27)7-11-26(29)28(23)16-20-6-10-24-25(15-20)32-18-31-24/h2-6,8-10,15,21,23H,7,11-14,16-18H2,1H3/b3-2+/t21-,23+/m1/s1
• InChIKey: AHEMNZNMKKQXDE-UFVPFTPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31793553
• LogD (pH = 7.4): 2.0582325
• Log P: 3.2398589
• Molar Refractivity: 124.1244 cm^3
• Polarizability: 48.106785 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -2.53
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5