(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2-methoxybenzoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 409730
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3c(OC)cccc3)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N2O5/c1-29-20-5-3-2-4-18(20)24(28)25-11-10-19-17(14-25)7-9-23(27)26(19)13-16-6-8-21-22(12-16)31-15-30-21/h2-6,8,12,17,19H,7,9-11,13-15H2,1H3/t17-,19+/m1/s1
• InChIKey: BUFXLUROXLEKSA-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2-methoxybenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2-methoxybenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2-methoxybenzoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9865385
• LogD (pH = 7.4): 1.9865389
• Log P: 1.9865389
• Molar Refractivity: 114.1349 cm^3
• Polarizability: 44.08476 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -2.48
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3