(4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 713753
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCOC
• InChI: InChI=1S/C20H32N4O3/c1-4-9-24-15(2)17(13-21-24)20(26)22-11-8-18-16(14-22)6-7-19(25)23(18)10-5-12-27-3/h13,16,18H,4-12,14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: KRUKCUAFEACVJZ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1-propylpyrazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3161951
• LogD (pH = 7.4): 0.31623894
• Log P: 0.3162395
• Molar Refractivity: 116.5268 cm^3
• Polarizability: 39.758137 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.65
• LOG S: -2.5
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7