(2E)-1-[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]-2-methylbut-2-en-1-one

• ChemBase ID: 319188
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)/C(=C/C)/C)[C@@H]2[C@@H](CN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: C/C=C(/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CC1)\C
• InChI: InChI=1S/C17H26N2O2/c1-3-12(2)16(20)19-9-4-5-14-11-18(10-8-15(14)19)17(21)13-6-7-13/h3,13-15H,4-11H2,1-2H3/b12-3+/t14-,15+/m1/s1
• InChIKey: RMBXWRGBBSNQDN-AKPCMERSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]-2-methylbut-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aR,8aS)-6-cyclopropanecarbonyl-octahydro-1,6-naphthyridin-1-yl]-2-methylbut-2-en-1-one
• Synonyms: (4aR*,8aS*)-6-(cyclopropylcarbonyl)-1-[(2E)-2-methyl-2-butenoyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4393951
• LogD (pH = 7.4): 1.4393983
• Log P: 1.4393983
• Molar Refractivity: 83.3449 cm^3
• Polarizability: 32.03101 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.16
• LOG S: -2.69
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2