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

• ChemBase ID: 631918
• Molecular Formular: C24H28N2O3S
• Molecular Mass: 424.55572
• Monoisotopic Mass: 424.18206377
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)OC)CC2)CCC1)C(=O)/C=C/c1sccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C24H28N2O3S/c1-29-20-8-6-18(7-9-20)16-24(28)25-14-12-22-19(17-25)4-2-13-26(22)23(27)11-10-21-5-3-15-30-21/h3,5-11,15,19,22H,2,4,12-14,16-17H2,1H3/b11-10+/t19-,22+/m1/s1
• InChIKey: UCMCJOZQLOGFPX-MIYJXHNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0701041
• LogD (pH = 7.4): 3.0701056
• Log P: 3.0701056
• Molar Refractivity: 119.7586 cm^3
• Polarizability: 45.824455 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -4.88
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4