(4aR,8aS)-1-butyl-6-(3-methylbut-2-en-1-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 862022
• Molecular Formular: C17H30N2O
• Molecular Mass: 278.4329
• Monoisotopic Mass: 278.23581359
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CC=C(C)C)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)CC=C(C)C
• InChI: InChI=1S/C17H30N2O/c1-4-5-10-19-16-9-12-18(11-8-14(2)3)13-15(16)6-7-17(19)20/h8,15-16H,4-7,9-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: YMDCCYPYFSBWCD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-butyl-6-(3-methylbut-2-en-1-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-butyl-6-(3-methylbut-2-en-1-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-butyl-6-(3-methyl-2-buten-1-yl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.80216056
• LogD (pH = 7.4): 0.78955096
• Log P: 2.40058
• Molar Refractivity: 85.3423 cm^3
• Polarizability: 33.08695 Å^3
• Polar Surface Area: 23.55 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: 3.26
• LOG S: -1.81
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3