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

• ChemBase ID: 474055
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(c(nn(c1)C)C)CN1C[C@@H]2[C@@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cn(nc1C)C
• InChI: InChI=1S/C18H30N4O/c1-4-5-9-22-17-8-10-21(12-15(17)6-7-18(22)23)13-16-11-20(3)19-14(16)2/h11,15,17H,4-10,12-13H2,1-3H3/t15-,17+/m1/s1
• InChIKey: JHVRVEMZTTUURS-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.57166
• LogD (pH = 7.4): 0.17550722
• Log P: 1.3230371
• Molar Refractivity: 104.3316 cm^3
• Polarizability: 35.871616 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -1.71
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3