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

• ChemBase ID: 826722
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nccnc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnccn1
• InChI: InChI=1S/C18H27N5O2/c19-7-1-10-23-16-6-11-22(13-14(16)2-4-18(23)25)17(24)5-3-15-12-20-8-9-21-15/h8-9,12,14,16H,1-7,10-11,13,19H2/t14-,16+/m0/s1
• InChIKey: HRSBBKRZIWXGGU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.0857396
• LogD (pH = 7.4): -4.361425
• Log P: -2.0772154
• Molar Refractivity: 94.0222 cm^3
• Polarizability: 36.818607 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.81
• LOG S: -2.34
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6