(4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 341567
• Molecular Formular: C24H30N2O4S
• Molecular Mass: 442.571
• Monoisotopic Mass: 442.19262845
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cscc3)CC2)CCC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)CC[C@H]3[C@@H]2CCN(C3)C(=O)Cc2cscc2)ccc1OC
• InChI: InChI=1S/C24H30N2O4S/c1-29-21-5-3-17(13-22(21)30-2)7-11-26-20-8-10-25(15-19(20)4-6-23(26)27)24(28)14-18-9-12-31-16-18/h3,5,9,12-13,16,19-20H,4,6-8,10-11,14-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: JJOBFYMJDCNJMJ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(thiophen-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-thienylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2549024
• LogD (pH = 7.4): 2.2549026
• Log P: 2.2549026
• Molar Refractivity: 120.7434 cm^3
• Polarizability: 46.684834 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.79
• LOG S: -3.18
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5