(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(oxolane-3-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 692381
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: N1(C(=O)C2COCC2)[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)C1COCC1
• InChI: InChI=1S/C22H28N2O2S/c25-22(18-8-11-26-15-18)24-9-3-5-17-13-23(10-7-20(17)24)14-19-12-16-4-1-2-6-21(16)27-19/h1-2,4,6,12,17-18,20H,3,5,7-11,13-15H2/t17-,18?,20+/m1/s1
• InChIKey: GVNFVMZNMBHVOP-IKCNDWCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(oxolane-3-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(oxolane-3-carbonyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(tetrahydro-3-furanylcarbonyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5663818
• LogD (pH = 7.4): 0.8609742
• Log P: 2.7595112
• Molar Refractivity: 108.7287 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: 3.24
• LOG S: -1.53
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3