(4aS,8aR)-6-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 318403
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2occc2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C/C=C/c1ccco1
• InChI: InChI=1S/C19H28N2O3/c22-13-2-1-11-21-18-9-12-20(15-16(18)7-8-19(21)23)10-3-5-17-6-4-14-24-17/h3-6,14,16,18,22H,1-2,7-13,15H2/b5-3+/t16-,18+/m0/s1
• InChIKey: YWIPQOIMYJVTSD-NBQNJAIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5144975
• LogD (pH = 7.4): 0.25413913
• Log P: 0.9972906
• Molar Refractivity: 95.4749 cm^3
• Polarizability: 36.54935 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.4
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7