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

• ChemBase ID: 567181
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(nc3)O)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H28N4O3/c26-19-13-22-17(12-23-19)21(28)24-10-9-18-16(14-24)6-7-20(27)25(18)11-8-15-4-2-1-3-5-15/h4,12-13,16,18H,1-3,5-11,14H2,(H,23,26)/t16-,18+/m0/s1
• InChIKey: KTORIJBDDHIHMC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6958885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1131922
• LogD (pH = 7.4): 1.1110604
• Log P: 1.11322
• Molar Refractivity: 106.1738 cm^3
• Polarizability: 40.263435 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.32
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4