(4aS,8aR)-6-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 756577
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2occc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C/C=C/c1ccco1
• InChI: InChI=1S/C20H26N4O2/c25-20-6-5-16-14-23(9-1-3-18-4-2-12-26-18)10-8-19(16)24(20)11-7-17-13-21-15-22-17/h1-4,12-13,15-16,19H,5-11,14H2,(H,21,22)/b3-1+/t16-,19+/m0/s1
• InChIKey: LCAVMYLYOVFNFE-GAYPVSMBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2662487
• LogD (pH = 7.4): 0.23940115
• Log P: 1.0345579
• Molar Refractivity: 101.4172 cm^3
• Polarizability: 38.654392 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.49
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 6