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

• ChemBase ID: 708789
• Molecular Formular: C24H28N2O3S
• Molecular Mass: 424.55572
• Monoisotopic Mass: 424.18206377
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3sccc3)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C24H28N2O3S/c1-29-20-7-4-18(5-8-20)12-15-26-22-13-14-25(17-19(22)6-10-24(26)28)23(27)11-9-21-3-2-16-30-21/h2-5,7-9,11,16,19,22H,6,10,12-15,17H2,1H3/b11-9+/t19-,22+/m1/s1
• InChIKey: CYVRPDBOVJETQR-KCCBKOOLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0701044
• LogD (pH = 7.4): 3.0701056
• Log P: 3.0701056
• Molar Refractivity: 119.7586 cm^3
• Polarizability: 45.825535 Å^3
• Polar Surface Area: 49.85 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: 3.33
• LOG S: -4.26
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5