(4aS,8aS)-2-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 713995
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: [C@@]12([C@H](CN(Cc3cc(c(cc3)OC)CC=C)CC1)CNCC2)O
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C19H28N2O2/c1-3-4-16-11-15(5-6-18(16)23-2)13-21-10-8-19(22)7-9-20-12-17(19)14-21/h3,5-6,11,17,20,22H,1,4,7-10,12-14H2,2H3/t17-,19-/m0/s1
• InChIKey: YCKNASUWUFWRFD-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(3-allyl-4-methoxybenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3217514
• LogD (pH = 7.4): -0.99839216
• Log P: 1.6152278
• Molar Refractivity: 94.2779 cm^3
• Polarizability: 36.923683 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -2.05
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5