(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 794104
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1([C@H]2[C@H](CN(C/C(=C/c3ccccc3)/C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C21H30N2O2/c1-17(14-18-6-3-2-4-7-18)15-22-12-10-20-19(16-22)8-9-21(25)23(20)11-5-13-24/h2-4,6-7,14,19-20,24H,5,8-13,15-16H2,1H3/b17-14+/t19-,20+/m0/s1
• InChIKey: ORWAGOGGOKXJCR-KSRMRMEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-hydroxypropyl)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4911865
• LogD (pH = 7.4): 0.14110927
• Log P: 1.6630425
• Molar Refractivity: 102.7214 cm^3
• Polarizability: 39.689312 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.01
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6