[(4aS,8aR)-6-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 350431
• Molecular Formular: C20H31ClN2O3
• Molecular Mass: 382.92474
• Monoisotopic Mass: 382.20232054
• SMILES: [C@]12(CN(Cc3c(cc(c(c3)OC)OCCC)Cl)CC[C@H]1NCCC2)CO
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OC)CN1CC[C@@H]2[C@](C1)(CO)CCCN2
• InChI: InChI=1S/C20H31ClN2O3/c1-3-9-26-18-11-16(21)15(10-17(18)25-2)12-23-8-5-19-20(13-23,14-24)6-4-7-22-19/h10-11,19,22,24H,3-9,12-14H2,1-2H3/t19-,20-/m1/s1
• InChIKey: IAAVSFIFPJILFZ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-(2-chloro-5-methoxy-4-propoxybenzyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.327134
• LogD (pH = 7.4): -0.10268371
• Log P: 2.3883731
• Molar Refractivity: 105.1643 cm^3
• Polarizability: 41.54431 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -3.74
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 7