(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(oxolane-2-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 579748
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: N1(C(=O)C2OCCC2)[C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2)C1CCCO1
• InChI: InChI=1S/C22H28N2O2S/c25-22(20-7-4-12-26-20)24-10-3-6-17-14-23(11-9-19(17)24)15-18-13-16-5-1-2-8-21(16)27-18/h1-2,5,8,13,17,19-20H,3-4,6-7,9-12,14-15H2/t17-,19+,20?/m1/s1
• InChIKey: LZNQBUYTFRXZBV-MVGXFMOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(oxolane-2-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(oxolane-2-carbonyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(tetrahydro-2-furanylcarbonyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.918312
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25509316
• LogD (pH = 7.4): 1.1722627
• Log P: 3.0707989
• Molar Refractivity: 108.4727 cm^3
• Polarizability: 43.516724 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.73
• LOG S: -1.9
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3