(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-methoxyfuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 375573
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3oc(cc3)OC)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1
• InChI: InChI=1S/C22H30N2O4/c1-27-21-10-8-19(28-21)22(26)23-13-12-18-17(15-23)7-9-20(25)24(18)14-11-16-5-3-2-4-6-16/h5,8,10,17-18H,2-4,6-7,9,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: STRFSLIXTWOXIO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-methoxyfuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-methoxyfuran-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(5-methoxy-2-furoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8636882
• LogD (pH = 7.4): 1.8636887
• Log P: 1.8636887
• Molar Refractivity: 106.6726 cm^3
• Polarizability: 40.82616 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -5.55
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5