(4aS,8aR)-1-(2-methylpropyl)-6-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 465646
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cnccc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)13-23-18-9-11-22(14-17(18)6-8-20(23)25)19(24)7-5-16-4-3-10-21-12-16/h3-4,10,12,15,17-18H,5-9,11,13-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KQBFWIXCNAIURS-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -2.08
• Polar Surface Area: 53.51 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1559558
• LogD (pH = 7.4): 1.2465461
• Log P: 1.2478683
• Molar Refractivity: 97.5319 cm^3
• Polarizability: 38.010895 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5