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

• ChemBase ID: 465617
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: N1([C@H]2[C@H](CN(C(=O)CC3=CCCCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-20-10-12-22-17-9-11-21(14-16(17)7-8-18(22)23)19(24)13-15-5-3-2-4-6-15/h5,16-17,20H,2-4,6-14H2,1H3/t16-,17+/m0/s1
• InChIKey: HLLRYVBEOSEQIQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.706268
• LogD (pH = 7.4): -1.6549292
• Log P: 0.4744499
• Molar Refractivity: 95.9734 cm^3
• Polarizability: 37.2394 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.31
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5