1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one

• ChemBase ID: 511969
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O5/c20-16(10-22-13-1-2-14-15(7-13)24-11-23-14)19-6-4-17(21)3-5-18-8-12(17)9-19/h1-2,7,12,18,21H,3-6,8-11H2/t12-,17-/m0/s1
• InChIKey: VLUOONHHXOWFGK-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethanone
• Synonyms: (4aS*,8aS*)-2-[(1,3-benzodioxol-5-yloxy)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.870859
• LogD (pH = 7.4): -2.864014
• Log P: -0.68311334
• Molar Refractivity: 84.915 cm^3
• Polarizability: 33.840294 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -1.97
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3