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

• ChemBase ID: 554033
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3cccc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cccc1)C
• InChI: InChI=1S/C19H29N3O2/c1-15(2)13-22-17-7-12-21(14-16(17)5-6-19(22)24)18(23)8-11-20-9-3-4-10-20/h3-4,9-10,15-17H,5-8,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: QULGFDSKQGJEDE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4017792
• LogD (pH = 7.4): 1.40178
• Log P: 1.40178
• Molar Refractivity: 94.2197 cm^3
• Polarizability: 36.619534 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.38
• LOG S: -3.65
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5