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

• ChemBase ID: 521957
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2ccc(cc2)OC)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O2/c1-26-19-8-5-17(6-9-19)4-2-13-23-15-11-20-18(16-23)7-10-21(25)24(20)14-3-12-22/h2,4-6,8-9,18,20H,3,7,10-16,22H2,1H3/b4-2+/t18-,20+/m0/s1
• InChIKey: IUNPODYOCYWDGA-AMBXGICCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.763723
• LogD (pH = 7.4): -2.296146
• Log P: 1.1551282
• Molar Refractivity: 106.5601 cm^3
• Polarizability: 41.27046 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.65
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 7