(4aR,8aS)-1-(2-cyclohexylethyl)-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 533452
• Molecular Formular: C23H32N2O2S
• Molecular Mass: 400.57738
• Monoisotopic Mass: 400.21844927
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3sccc3)CC2)CCC1=O)CCC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC1CCCCC1)CCN(C2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C23H32N2O2S/c26-22(11-9-20-7-4-16-28-20)24-14-13-21-19(17-24)8-10-23(27)25(21)15-12-18-5-2-1-3-6-18/h4,7,9,11,16,18-19,21H,1-3,5-6,8,10,12-15,17H2/b11-9+/t19-,21+/m1/s1
• InChIKey: RYTHLISITGDRKC-HKUNNYQMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6955392
• LogD (pH = 7.4): 3.6955407
• Log P: 3.6955407
• Molar Refractivity: 114.3508 cm^3
• Polarizability: 44.033173 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.49
• LOG S: -4.96
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5