(4aR,8aS)-1-butyl-6-(furan-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 469566
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1([C@@H]2[C@@H](CN(Cc3occc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccco1
• InChI: InChI=1S/C17H26N2O2/c1-2-3-9-19-16-8-10-18(13-15-5-4-11-21-15)12-14(16)6-7-17(19)20/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3/t14-,16+/m1/s1
• InChIKey: VPHYIXCHSAJDRL-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-butyl-6-(furan-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-butyl-6-(furan-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-butyl-6-(2-furylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0447645
• LogD (pH = 7.4): 0.7078193
• Log P: 1.8240535
• Molar Refractivity: 83.2276 cm^3
• Polarizability: 32.406006 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -1.02
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3