(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(1H-pyrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 673164
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3nccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H28N4O3/c1-25-13-3-10-22-16-6-11-20(14-15(16)4-5-18(22)24)17(23)7-12-21-9-2-8-19-21/h2,8-9,15-16H,3-7,10-14H2,1H3/t15-,16+/m0/s1
• InChIKey: AQCQHGIMSIFHQW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7053744
• LogD (pH = 7.4): -0.7052407
• Log P: -0.70523906
• Molar Refractivity: 105.6323 cm^3
• Polarizability: 36.448673 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: 0.31
• LOG S: -3.31
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7